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

C29H22N6O4S — CID 23995204

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

4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23995204) has the molecular formula C29H22N6O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-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-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23995204
• Molecular Formula: C29H22N6O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.14
• IUPAC Name: 4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H22N6O4S/c1-19-27(28(36)34(32(19)2)22-12-4-3-5-13-22)31-29-33(30-17-21-11-6-8-14-23(21)35(37)38)24(18-40-29)26-16-20-10-7-9-15-25(20)39-26/h3-18H,1-2H3/b30-17?,31-29-
• InChIKey: MZEAXKXVLNMCNQ-YOQBWWMFSA-N
• XLogP: 5.78
• TPSA: 112.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-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-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23995204) is 4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-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-nitrophenyl)methylideneamino]-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-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is MZEAXKXVLNMCNQ-YOQBWWMFSA-N. The full InChI is InChI=1S/C29H22N6O4S/c1-19-27(28(36)34(32(19)2)22-12-4-3-5-13-22)31-29-33(30-17-21-11-6-8-14-23(21)35(37)38)24(18-40-29)26-16-20-10-7-9-15-25(20)39-26/h3-18H,1-2H3/b30-17?,31-29-.

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

4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 550.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23995204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).