[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H13FN2O4S — CID 9060563

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 9060563) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 9060563
• Molecular Formula: C18H13FN2O4S
• Molecular Weight: 372.38 g/mol
• Exact Mass: 372.06
• IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1csc([C@@H](C#N)C(=O)COC(=O)c2oc3ccc(F)cc3c2C)n1
• InChI: InChI=1S/C18H13FN2O4S/c1-9-8-26-17(21-9)13(6-20)14(22)7-24-18(23)16-10(2)12-5-11(19)3-4-15(12)25-16/h3-5,8,13H,7H2,1-2H3/t13-/m0/s1
• InChIKey: OZQGDGFSDQEHMM-ZDUSSCGKSA-N
• XLogP: 3.68
• TPSA: 93.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.38
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 9060563) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2oc3ccc(F)cc3c2C)n1.

What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is OZQGDGFSDQEHMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c1-9-8-26-17(21-9)13(6-20)14(22)7-24-18(23)16-10(2)12-5-11(19)3-4-15(12)25-16/h3-5,8,13H,7H2,1-2H3/t13-/m0/s1.

What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).