2-[4-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]but-2-enylidene]-3-ethyl-2,3-dihydrobenzoxazole-5-sulphonic acid

Details

Stereochemistry	ACHIRAL
Molecular Formula	C23H21N3O8S2
Molecular Weight	531.558
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	3
Charge	0

SHOW SMILES / InChI

Structure of 2-[4-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]but-2-enylidene]-3-ethyl-2,3-dihydrobenzoxazole-5-sulphonic acid

Structure Search

SMILES

CCN1\C(OC2=CC=C(C=C12)S(O)(=O)=O)=C/C=C/C=C3\C(=O)N(N=C3C)C4=CC=C(C=C4)S(O)(=O)=O

InChI

InChIKey=WSJGSBXLYGLAKX-NFTBKWPJSA-N

InChI=1S/C23H21N3O8S2/c1-3-25-20-14-18(36(31,32)33)12-13-21(20)34-22(25)7-5-4-6-19-15(2)24-26(23(19)27)16-8-10-17(11-9-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)/b5-4+,19-6-,22-7+

HIDE SMILES / InChI

Molecular Formula	C23H21N3O8S2
Molecular Weight	531.558
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	3
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 17:48:28 GMT 2025` Edited by `admin` on `Tue Apr 01 17:48:28 GMT 2025`
Record UNII	4Q54RR2L2A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-[4-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]but-2-enylidene]-3-ethyl-2,3-dihydrobenzoxazole-5-sulphonic acid

Systematic Name

English

5-Benzoxazolesulfonic acid, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-buten-1-ylidene]-3-ethyl-2,3-dihydro-

Preferred Name

English

2-[4-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-buten-1-ylidene]-3-ethyl-2,3-dihydro-5-benzoxazolesulfonic acid

Systematic Name

English

Code System Code Type Description

FDA UNII

4Q54RR2L2A