4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

C31H20FNO3S2 — CID 87463439

About 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (PubChem CID 87463439) has the molecular formula C31H20FNO3S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
• PubChem CID: 87463439
• Molecular Formula: C31H20FNO3S2
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.09
• IUPAC Name: 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
• SMILES: O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C(O)(c4ccccc4)c4ccccc4)s3)cc2o1
• InChI: InChI=1S/C31H20FNO3S2/c32-23-13-11-20(12-14-23)26-18-29(34)36-27-17-24(15-16-25(26)27)37-30-33-19-28(38-30)31(35,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19,35H
• InChIKey: FDDKHTHLBQYDJL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?

The IUPAC name of 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (CID 87463439) is 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

What is the SMILES notation for 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?

The canonical SMILES for 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C(O)(c4ccccc4)c4ccccc4)s3)cc2o1.

What is the InChIKey of 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?

The InChIKey is FDDKHTHLBQYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FNO3S2/c32-23-13-11-20(12-14-23)26-18-29(34)36-27-17-24(15-16-25(26)27)37-30-33-19-28(38-30)31(35,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19,35H.

What are the key properties of 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?

4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one has a molecular weight of 537.64 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is sourced from PubChem (CID 87463439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).