Sodium 2-[4-(2-cyanoacetamido)phenyl]-6-methylbenzothiazole-7-sulfonate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C17H12N3O4S2.Na
Molecular Weight	409.415
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Sodium 2-[4-(2-cyanoacetamido)phenyl]-6-methylbenzothiazole-7-sulfonate

Structure Search

SMILES

[Na+].CC1=CC=C2N=C(SC2=C1S([O-])(=O)=O)C3=CC=C(NC(=O)CC#N)C=C3

InChI

InChIKey=FVBBIANRIRKAOK-UHFFFAOYSA-M

InChI=1S/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C17H12N3O4S2
Molecular Weight	386.425
Charge	-1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 12:01:55 GMT 2023` Edited by `admin` on `Sat Dec 16 12:01:55 GMT 2023`
Record UNII	9L2FZQ429F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Sodium 2-[4-(2-cyanoacetamido)phenyl]-6-methylbenzothiazole-7-sulfonate

Systematic Name

English

7-Benzothiazolesulfonic acid, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-, sodium salt (1:1)

Systematic Name

English

7-Benzothiazolesulfonic acid, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-, sodium salt

Common Name

English

7-Benzothiazolesulfonic acid, 2-[4-[(cyanoacetyl)amino]phenyl]-6-methyl-, monosodium salt

Common Name

English

Code System Code Type Description

FDA UNII

9L2FZQ429F