5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid

C20H15N3O4S — CID 3774186

IUPAC5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(O)c(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15N3O4S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-14-4-7-18(24)16(8-14)20(25)26/h2-8,10-11,22,24H,1H3,(H,25,26)
InChIKeyFSTLPIUBGXSTOW-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.20
Rot. Bonds6

About 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid

5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid (PubChem CID 3774186) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid
PubChem CID3774186
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(O)c(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15N3O4S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-14-4-7-18(24)16(8-14)20(25)26/h2-8,10-11,22,24H,1H3,(H,25,26)
InChIKeyFSTLPIUBGXSTOW-UHFFFAOYSA-N
XLogP4.20
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352525
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029933
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
CID 6295862
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3692317
(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856013

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid (CID 3774186) is 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid is COc1ccc(-c2csc(C(C#N)=CNc3ccc(O)c(C(=O)O)c3)n2)cc1.
What is the InChIKey of 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid?
The InChIKey is FSTLPIUBGXSTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-14-4-7-18(24)16(8-14)20(25)26/h2-8,10-11,22,24H,1H3,(H,25,26).
What are the key properties of 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid?
5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid has a molecular weight of 393.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 3774186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).