4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H23N5O2S — CID 23827136

About 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23827136) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23827136
• Molecular Formula: C29H23N5O2S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.16
• IUPAC Name: 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccco3)n2N=Cc2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H23N5O2S/c1-20-27(28(35)34(32(20)2)23-13-4-3-5-14-23)31-29-33(25(19-37-29)26-16-9-17-36-26)30-18-22-12-8-11-21-10-6-7-15-24(21)22/h3-19H,1-2H3/b30-18?,31-29-
• InChIKey: XNQNHSOCXRAQIX-BQPLJCGXSA-N
• XLogP: 5.88
• TPSA: 69.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23827136) is 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccco3)n2N=Cc2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is XNQNHSOCXRAQIX-BQPLJCGXSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-20-27(28(35)34(32(20)2)23-13-4-3-5-14-23)31-29-33(25(19-37-29)26-16-9-17-36-26)30-18-22-12-8-11-21-10-6-7-15-24(21)22/h3-19H,1-2H3/b30-18?,31-29-.

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

4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 505.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).