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

C29H23ClN4O2S — CID 23824520

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

4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23824520) has the molecular formula C29H23ClN4O2S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23824520
• Molecular Formula: C29H23ClN4O2S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.12
• IUPAC Name: 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H23ClN4O2S/c1-19-27(28(35)34(32(19)2)23-9-4-3-5-10-23)31-29-33(17-20-12-14-22(30)15-13-20)24(18-37-29)26-16-21-8-6-7-11-25(21)36-26/h3-16,18H,17H2,1-2H3/b31-29-
• InChIKey: VGTLEBZJDDMZLS-YCNYHXFESA-N
• XLogP: 6.69
• TPSA: 57.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	6.69
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-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23824520) is 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is VGTLEBZJDDMZLS-YCNYHXFESA-N. The full InChI is InChI=1S/C29H23ClN4O2S/c1-19-27(28(35)34(32(19)2)23-9-4-3-5-10-23)31-29-33(17-20-12-14-22(30)15-13-20)24(18-37-29)26-16-21-8-6-7-11-25(21)36-26/h3-16,18H,17H2,1-2H3/b31-29-.

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

4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 527.05 g/mol, XLogP of 6.69, 5 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-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23824520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).