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

C27H17Cl2N3O2S — CID 172871670

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

3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 172871670) has the molecular formula C27H17Cl2N3O2S and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 172871670
• Molecular Formula: C27H17Cl2N3O2S
• Molecular Weight: 518.43 g/mol
• Exact Mass: 517.04
• IUPAC Name: 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: O=c1oc2ccccc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C27H17Cl2N3O2S/c28-19-9-5-16(6-10-19)22-14-24(17-7-11-20(29)12-8-17)32(31-22)27-30-23(15-35-27)21-13-18-3-1-2-4-25(18)34-26(21)33/h1-13,15,24H,14H2
• InChIKey: DWQZZQTYDLXPOV-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	7.58
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-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (CID 172871670) is 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.

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

The canonical SMILES for 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)n1.

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

The InChIKey is DWQZZQTYDLXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O2S/c28-19-9-5-16(6-10-19)22-14-24(17-7-11-20(29)12-8-17)32(31-22)27-30-23(15-35-27)21-13-18-3-1-2-4-25(18)34-26(21)33/h1-13,15,24H,14H2.

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

3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 518.43 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 172871670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).