2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C23H21FN2O6S2 — CID 142773584

About 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773584) has the molecular formula C23H21FN2O6S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
• PubChem CID: 142773584
• Molecular Formula: C23H21FN2O6S2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.08
• IUPAC Name: 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
• SMILES: CC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(Cc1nccs1)S(C)(=O)=O
• InChI: InChI=1S/C23H21FN2O6S2/c1-13(2)31-19-10-16-18(11-17(19)26(34(3,29)30)12-20-25-8-9-33-20)32-22(21(16)23(27)28)14-4-6-15(24)7-5-14/h4-11,13H,12H2,1-3H3,(H,27,28)
• InChIKey: JCKANSACFOMCCR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The IUPAC name of 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142773584) is 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

What is the SMILES notation for 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The canonical SMILES for 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(Cc1nccs1)S(C)(=O)=O.

What is the InChIKey of 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The InChIKey is JCKANSACFOMCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S2/c1-13(2)31-19-10-16-18(11-17(19)26(34(3,29)30)12-20-25-8-9-33-20)32-22(21(16)23(27)28)14-4-6-15(24)7-5-14/h4-11,13H,12H2,1-3H3,(H,27,28).

What are the key properties of 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).