ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate

C20H19N3O5S4 — CID 2328781

About ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 2328781) has the molecular formula C20H19N3O5S4 and a molecular weight of 509.66 g/mol. Its IUPAC name is ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 2328781
• Molecular Formula: C20H19N3O5S4
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.02
• IUPAC Name: ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: C=CCn1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C(=O)OCC)sc1=S
• InChI: InChI=1S/C20H19N3O5S4/c1-3-11-23-17(16(31-20(23)29)19(25)28-4-2)21-18(24)13-7-9-14(10-8-13)22-32(26,27)15-6-5-12-30-15/h3,5-10,12,22H,1,4,11H2,2H3,(H,21,24)
• InChIKey: PFOQPBCNQYOLKH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate (CID 2328781) is ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate is C=CCn1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C(=O)OCC)sc1=S.

What is the InChIKey of ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is PFOQPBCNQYOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S4/c1-3-11-23-17(16(31-20(23)29)19(25)28-4-2)21-18(24)13-7-9-14(10-8-13)22-32(26,27)15-6-5-12-30-15/h3,5-10,12,22H,1,4,11H2,2H3,(H,21,24).

What are the key properties of ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate?

ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 509.66 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2328781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).