5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid

C19H13N3O4S — CID 135948428

IUPAC5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(O)ccc1Nc1nc(O)c(/C=C2\C=Nc3ccccc32)s1
InChIInChI=1S/C19H13N3O4S/c23-11-5-6-15(13(8-11)18(25)26)21-19-22-17(24)16(27-19)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,23-24H,(H,21,22)(H,25,26)/b10-7+
InChIKeyNLQHKIBELNVNOD-JXMROGBWSA-N
MW379.40 g/mol
LogP4.25
Rot. Bonds4

About 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid

5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 135948428) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID135948428
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(O)ccc1Nc1nc(O)c(/C=C2\C=Nc3ccccc32)s1
InChIInChI=1S/C19H13N3O4S/c23-11-5-6-15(13(8-11)18(25)26)21-19-22-17(24)16(27-19)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,23-24H,(H,21,22)(H,25,26)/b10-7+
InChIKeyNLQHKIBELNVNOD-JXMROGBWSA-N
XLogP4.25
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 4762525
3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 4762524
2-(4-fluoroanilino)-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-4-ol
CID 135987133
2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 135608006
2-(4-methoxy-2-methylanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol
CID 137168916
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3H-1,3-thiazol-2-one
CID 135420896
2-(2,4-dimethylanilino)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
CID 137089286
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-2-one
CID 170996879
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-one
CID 135460586
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 135948428) is 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cc(O)ccc1Nc1nc(O)c(/C=C2\C=Nc3ccccc32)s1.
What is the InChIKey of 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is NLQHKIBELNVNOD-JXMROGBWSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-11-5-6-15(13(8-11)18(25)26)21-19-22-17(24)16(27-19)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,23-24H,(H,21,22)(H,25,26)/b10-7+.
What are the key properties of 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid?
5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 379.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 135948428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).