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

C27H25N5O2S — CID 23965760

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

4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23965760) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23965760
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(C)c(C=Nn2c(-c3ccco3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c1
• InChI: InChI=1S/C27H25N5O2S/c1-18-12-13-19(2)21(15-18)16-28-31-23(24-11-8-14-34-24)17-35-27(31)29-25-20(3)30(4)32(26(25)33)22-9-6-5-7-10-22/h5-17H,1-4H3/b28-16?,29-27-
• InChIKey: NDZPDHZYLAMTHZ-DVINPGNXSA-N
• XLogP: 5.34
• TPSA: 69.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.34
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-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23965760) is 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(C)c(C=Nn2c(-c3ccco3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c1.

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

The InChIKey is NDZPDHZYLAMTHZ-DVINPGNXSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-18-12-13-19(2)21(15-18)16-28-31-23(24-11-8-14-34-24)17-35-27(31)29-25-20(3)30(4)32(26(25)33)22-9-6-5-7-10-22/h5-17H,1-4H3/b28-16?,29-27-.

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

4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 483.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2,5-dimethylphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23965760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).