4-[4-(3-Ethyl-2(3H)-benzoxazolylidene)-2-butenylidene]-3-methyl-1-p-sulfophenyl-2-pyrazolin-5-one

Details

Stereochemistry	ACHIRAL
Molecular Formula	C23H21N3O5S
Molecular Weight	451.495
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	3
Charge	0

SHOW SMILES / InChI

Structure of 4-[4-(3-Ethyl-2(3H)-benzoxazolylidene)-2-butenylidene]-3-methyl-1-p-sulfophenyl-2-pyrazolin-5-one

Structure Search

SMILES

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

InChI

InChIKey=ORAPKIMSYPKJRA-SBVKBHTESA-N

InChI=1S/C23H21N3O5S/c1-3-25-20-9-5-6-10-21(20)31-22(25)11-7-4-8-19-16(2)24-26(23(19)27)17-12-14-18(15-13-17)32(28,29)30/h4-15H,3H2,1-2H3,(H,28,29,30)/b7-4+,19-8-,22-11+

HIDE SMILES / InChI

Molecular Formula	C23H21N3O5S
Molecular Weight	451.495
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 19:18:36 GMT 2025` Edited by `admin` on `Tue Apr 01 19:18:36 GMT 2025`
Record UNII	5G3PPG6Z2P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-[4-(3-Ethyl-2(3H)-benzoxazolylidene)-2-butenylidene]-3-methyl-1-p-sulfophenyl-2-pyrazolin-5-one

Systematic Name

English

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

Preferred Name

English

Benzenesulfonic acid, p-[4-[4-(3-ethyl-2-benzoxazolinylidene)-2-butenylidene]-3-methyl-5-oxo-2-pyrazolin-1-yl]-

Systematic Name

English

4-[4-[4-(3-Ethyl-2(3H)-benzoxazolylidene)-2-buten-1-ylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID8067490