3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one

C28H20ClN3O2S — CID 172880280

About 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 172880280) has the molecular formula C28H20ClN3O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 172880280
• Molecular Formula: C28H20ClN3O2S
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.10
• IUPAC Name: 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C28H20ClN3O2S/c1-17-6-8-19(9-7-17)25-15-23(18-10-12-21(29)13-11-18)31-32(25)28-30-24(16-35-28)22-14-20-4-2-3-5-26(20)34-27(22)33/h2-14,16,25H,15H2,1H3
• InChIKey: GIAUESXIWTULSX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (CID 172880280) is 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3cc4ccccc4oc3=O)cs2)cc1.

What is the InChIKey of 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is GIAUESXIWTULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O2S/c1-17-6-8-19(9-7-17)25-15-23(18-10-12-21(29)13-11-18)31-32(25)28-30-24(16-35-28)22-14-20-4-2-3-5-26(20)34-27(22)33/h2-14,16,25H,15H2,1H3.

What are the key properties of 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?

3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 498.01 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 172880280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).