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

C30H22ClN3OS — CID 50740833

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

(5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 50740833) has the molecular formula C30H22ClN3OS and a molecular weight of 508.05 g/mol. Its IUPAC name is (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 50740833
• Molecular Formula: C30H22ClN3OS
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.12
• IUPAC Name: (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccccc1/C=C1\SC(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)=NC1=O
• InChI: InChI=1S/C30H22ClN3OS/c1-19-6-2-3-8-22(19)17-28-29(35)32-30(36-28)34-27(21-12-14-25(31)15-13-21)18-26(33-34)24-11-10-20-7-4-5-9-23(20)16-24/h2-17,27H,18H2,1H3/b28-17-
• InChIKey: VYXFSTJDHRQJSW-QRQIAZFYSA-N
• XLogP: 7.62
• TPSA: 45.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 50740833) is (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccccc1/C=C1\SC(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)=NC1=O.

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

The InChIKey is VYXFSTJDHRQJSW-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H22ClN3OS/c1-19-6-2-3-8-22(19)17-28-29(35)32-30(36-28)34-27(21-12-14-25(31)15-13-21)18-26(33-34)24-11-10-20-7-4-5-9-23(20)16-24/h2-17,27H,18H2,1H3/b28-17-.

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

(5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 508.05 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50740833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).