4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H30N4O2S — CID 23909535

About 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23909535) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23909535
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2C2CCCCC2C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H30N4O2S/c1-19-11-7-9-15-23(19)32-24(26-17-21-12-8-10-16-25(21)35-26)18-36-29(32)30-27-20(2)31(3)33(28(27)34)22-13-5-4-6-14-22/h4-6,8,10,12-14,16-19,23H,7,9,11,15H2,1-3H3/b30-29-
• InChIKey: VPIOPAJAGWBQSZ-FLWNBWAVSA-N
• XLogP: 6.74
• TPSA: 57.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23909535) is 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2C2CCCCC2C)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is VPIOPAJAGWBQSZ-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-19-11-7-9-15-23(19)32-24(26-17-21-12-8-10-16-25(21)35-26)18-36-29(32)30-27-20(2)31(3)33(28(27)34)22-13-5-4-6-14-22/h4-6,8,10,12-14,16-19,23H,7,9,11,15H2,1-3H3/b30-29-.

What are the key properties of 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 498.65 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23909535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).