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

C27H25N5O2S — CID 23737108

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

4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23737108) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23737108
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CC(=Nn1c(-c2ccc(C)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccco1
• InChI: InChI=1S/C27H25N5O2S/c1-18-12-14-21(15-13-18)23-17-35-27(31(23)29-19(2)24-11-8-16-34-24)28-25-20(3)30(4)32(26(25)33)22-9-6-5-7-10-22/h5-17H,1-4H3/b28-27-,29-19?
• InChIKey: HCMUSOAWJFLSGV-AIBGTVEISA-N
• XLogP: 5.42
• 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	5.42
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-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23737108) is 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC(=Nn1c(-c2ccc(C)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccco1.

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

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

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

4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 483.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23737108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).