carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate

C23H19FN4O8S2 — CID 91424251

About carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate (PubChem CID 91424251) has the molecular formula C23H19FN4O8S2 and a molecular weight of 562.56 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate
• PubChem CID: 91424251
• Molecular Formula: C23H19FN4O8S2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.06
• IUPAC Name: carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate
• SMILES: CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCC(=O)Nc1nccs1)S(C)(=O)=O
• InChI: InChI=1S/C23H19FN4O8S2/c1-28(38(2,32)33)15-10-16-14(9-17(15)34-11-18(29)27-23-26-7-8-37-23)19(21(30)36-22(25)31)20(35-16)12-3-5-13(24)6-4-12/h3-10H,11H2,1-2H3,(H2,25,31)(H,26,27,29)
• InChIKey: HJHATRHBECWWEB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 171.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate?

The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate (CID 91424251) is carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate.

What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate?

The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate is CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCC(=O)Nc1nccs1)S(C)(=O)=O.

What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate?

The InChIKey is HJHATRHBECWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O8S2/c1-28(38(2,32)33)15-10-16-14(9-17(15)34-11-18(29)27-23-26-7-8-37-23)19(21(30)36-22(25)31)20(35-16)12-3-5-13(24)6-4-12/h3-10H,11H2,1-2H3,(H2,25,31)(H,26,27,29).

What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate?

carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate has a molecular weight of 562.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91424251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).