4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid

C25H22N2O3S2 — CID 91393510

About 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid

4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid (PubChem CID 91393510) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid
• PubChem CID: 91393510
• Molecular Formula: C25H22N2O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.11
• IUPAC Name: 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid
• SMILES: CN1C(=CC=C=Cc2sc(=S)n(-c3ccc(C(=O)O)cc3)c2O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C25H22N2O3S2/c1-25(2)18-8-4-5-9-19(18)26(3)21(25)11-7-6-10-20-22(28)27(24(31)32-20)17-14-12-16(13-15-17)23(29)30/h4-5,7-15,28H,1-3H3,(H,29,30)
• InChIKey: LVLMTCBFWQFECZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	6.15
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 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid?

The IUPAC name of 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid (CID 91393510) is 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid?

The canonical SMILES for 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid is CN1C(=CC=C=Cc2sc(=S)n(-c3ccc(C(=O)O)cc3)c2O)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid?

The InChIKey is LVLMTCBFWQFECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-25(2)18-8-4-5-9-19(18)26(3)21(25)11-7-6-10-20-22(28)27(24(31)32-20)17-14-12-16(13-15-17)23(29)30/h4-5,7-15,28H,1-3H3,(H,29,30).

What are the key properties of 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid?

4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 462.60 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 91393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).