ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate

C25H23N3O4S2 — CID 135718221

About ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate

ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate (PubChem CID 135718221) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate
• PubChem CID: 135718221
• Molecular Formula: C25H23N3O4S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.11
• IUPAC Name: ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCn2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1
• InChI: InChI=1S/C25H23N3O4S2/c1-2-32-24(31)16-9-11-18(12-10-16)27-22(29)8-5-13-28-23(30)21(34-25(28)33)14-17-15-26-20-7-4-3-6-19(17)20/h3-4,6-7,9-12,14-15,30H,2,5,8,13H2,1H3,(H,27,29)/b17-14+
• InChIKey: QTUKCLGOYQBMSM-SAPNQHFASA-N
• XLogP: 5.84
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate (CID 135718221) is ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCn2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1.

What is the InChIKey of ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate?

The InChIKey is QTUKCLGOYQBMSM-SAPNQHFASA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-2-32-24(31)16-9-11-18(12-10-16)27-22(29)8-5-13-28-23(30)21(34-25(28)33)14-17-15-26-20-7-4-3-6-19(17)20/h3-4,6-7,9-12,14-15,30H,2,5,8,13H2,1H3,(H,27,29)/b17-14+.

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

ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate has a molecular weight of 493.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate is sourced from PubChem (CID 135718221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).