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

C20H15N3O3S — CID 135608006

IUPAC2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(c1nc(O)c(/C=C2\C=Nc3ccccc32)s1)c1ccccc1C(=O)O
InChIInChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10+
InChIKeyMTPMBURNMODKDF-ZRDIBKRKSA-N
MW377.43 g/mol
LogP4.57
Rot. Bonds4

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

2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 135608006) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
PubChem CID135608006
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(c1nc(O)c(/C=C2\C=Nc3ccccc32)s1)c1ccccc1C(=O)O
InChIInChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10+
InChIKeyMTPMBURNMODKDF-ZRDIBKRKSA-N
XLogP4.57
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid with MolForge

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Related Compounds

2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 137263314
4-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 4762525
2-anilino-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
CID 946042
3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 4762524
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-2-one
CID 170996879
2-(4-fluoroanilino)-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-4-ol
CID 135987133
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3H-1,3-thiazol-2-one
CID 135420896
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
2-(4-chloro-3-methylanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
CID 136736987
4-hydroxy-5-(indol-3-ylidenemethyl)-3-propyl-1,3-thiazol-2-one
CID 137085171
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The IUPAC name of 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 135608006) is 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid is CN(c1nc(O)c(/C=C2\C=Nc3ccccc32)s1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The InChIKey is MTPMBURNMODKDF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10+.
What are the key properties of 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 135608006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).