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

C24H21N3O4S2 — CID 135718265

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

ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate (PubChem CID 135718265) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate
• PubChem CID: 135718265
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(C)n2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1
• InChI: InChI=1S/C24H21N3O4S2/c1-3-31-23(30)15-8-10-17(11-9-15)26-21(28)14(2)27-22(29)20(33-24(27)32)12-16-13-25-19-7-5-4-6-18(16)19/h4-14,29H,3H2,1-2H3,(H,26,28)/b16-12+
• InChIKey: KUVWRODYMRXTHJ-FOWTUZBSSA-N
• XLogP: 5.62
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.62
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-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate (CID 135718265) is ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)n2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1.

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

The InChIKey is KUVWRODYMRXTHJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-3-31-23(30)15-8-10-17(11-9-15)26-21(28)14(2)27-22(29)20(33-24(27)32)12-16-13-25-19-7-5-4-6-18(16)19/h4-14,29H,3H2,1-2H3,(H,26,28)/b16-12+.

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

ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate has a molecular weight of 479.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 135718265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).