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

C19H13N3O3S — CID 4762524

IUPAC3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(O)c(C=C3C=Nc4ccccc43)s2)c1
InChIInChI=1S/C19H13N3O3S/c23-17-16(9-12-10-20-15-7-2-1-6-14(12)15)26-19(22-17)21-13-5-3-4-11(8-13)18(24)25/h1-10,23H,(H,21,22)(H,24,25)
InChIKeyDEXXOLOPFIPSSH-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.55
Rot. Bonds4

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

3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 4762524) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID4762524
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(O)c(C=C3C=Nc4ccccc43)s2)c1
InChIInChI=1S/C19H13N3O3S/c23-17-16(9-12-10-20-15-7-2-1-6-14(12)15)26-19(22-17)21-13-5-3-4-11(8-13)18(24)25/h1-10,23H,(H,21,22)(H,24,25)
InChIKeyDEXXOLOPFIPSSH-UHFFFAOYSA-N
XLogP4.55
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 4762524) is 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(O)c(C=C3C=Nc4ccccc43)s2)c1.
What is the InChIKey of 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is DEXXOLOPFIPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c23-17-16(9-12-10-20-15-7-2-1-6-14(12)15)26-19(22-17)21-13-5-3-4-11(8-13)18(24)25/h1-10,23H,(H,21,22)(H,24,25).
What are the key properties of 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 363.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 4762524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).