[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C25H16ClFN2O4S — CID 123910479

About [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123910479) has the molecular formula C25H16ClFN2O4S and a molecular weight of 494.93 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123910479
• Molecular Formula: C25H16ClFN2O4S
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.05
• IUPAC Name: [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc(-c4ccc(Cl)cc4)cs3)c2-c2ccc(F)cc2)o1
• InChI: InChI=1S/C25H16ClFN2O4S/c1-13-2-11-19(33-13)22(30)20-21(15-5-9-17(27)10-6-15)29(24(32)23(20)31)25-28-18(12-34-25)14-3-7-16(26)8-4-14/h2-12,31-32H,1H3
• InChIKey: AWILUMHUQNQDTC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The IUPAC name of [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123910479) is [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

What is the SMILES notation for [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc(-c4ccc(Cl)cc4)cs3)c2-c2ccc(F)cc2)o1.

What is the InChIKey of [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is AWILUMHUQNQDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O4S/c1-13-2-11-19(33-13)22(30)20-21(15-5-9-17(27)10-6-15)29(24(32)23(20)31)25-28-18(12-34-25)14-3-7-16(26)8-4-14/h2-12,31-32H,1H3.

What are the key properties of [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 494.93 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123910479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).