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

C20H14N2O3S2 — CID 4514806

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

3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid (PubChem CID 4514806) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
• PubChem CID: 4514806
• Molecular Formula: C20H14N2O3S2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.04
• IUPAC Name: 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
• InChI: InChI=1S/C20H14N2O3S2/c1-11-6-7-12(19(24)25)8-16(11)22-18(23)17(27-20(22)26)9-13-10-21-15-5-3-2-4-14(13)15/h2-10,23H,1H3,(H,24,25)
• InChIKey: VBXCFMQSWGEMBB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid (CID 4514806) is 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(O)c(C=C2C=Nc3ccccc32)sc1=S.

What is the InChIKey of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid?

The InChIKey is VBXCFMQSWGEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c1-11-6-7-12(19(24)25)8-16(11)22-18(23)17(27-20(22)26)9-13-10-21-15-5-3-2-4-14(13)15/h2-10,23H,1H3,(H,24,25).

What are the key properties of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid?

3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid has a molecular weight of 394.48 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 4514806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).