[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C20H10Cl3N3O7S3 — CID 23989668

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 23989668) has the molecular formula C20H10Cl3N3O7S3 and a molecular weight of 606.87 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 23989668
• Molecular Formula: C20H10Cl3N3O7S3
• Molecular Weight: 606.87 g/mol
• Exact Mass: 604.87
• IUPAC Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: O=C(COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C20H10Cl3N3O7S3/c21-9-5-12(22)16-13(6-9)34-18(17(16)23)19(28)33-8-14(27)25-20-24-7-15(35-20)36(31,32)11-3-1-10(2-4-11)26(29)30/h1-7H,8H2,(H,24,25,27)
• InChIKey: PFSKVDCIPPEEDS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 145.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 23989668) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The InChIKey is PFSKVDCIPPEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3N3O7S3/c21-9-5-12(22)16-13(6-9)34-18(17(16)23)19(28)33-8-14(27)25-20-24-7-15(35-20)36(31,32)11-3-1-10(2-4-11)26(29)30/h1-7H,8H2,(H,24,25,27).

What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 606.87 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23989668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).