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

C28H27N5O2S — CID 23992316

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

4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23992316) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23992316
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(C=Nn2c(-c3ccc(C)c(C)c3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1
• InChI: InChI=1S/C28H27N5O2S/c1-18-11-13-22(15-19(18)2)25-17-36-28(32(25)29-16-24-14-12-20(3)35-24)30-26-21(4)31(5)33(27(26)34)23-9-7-6-8-10-23/h6-17H,1-5H3/b29-16?,30-28-
• InChIKey: IKNXCMNCYOABOL-JGSRMIMDSA-N
• XLogP: 5.65
• TPSA: 69.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.65
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-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23992316) is 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(C=Nn2c(-c3ccc(C)c(C)c3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1.

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

The InChIKey is IKNXCMNCYOABOL-JGSRMIMDSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-11-13-22(15-19(18)2)25-17-36-28(32(25)29-16-24-14-12-20(3)35-24)30-26-21(4)31(5)33(27(26)34)23-9-7-6-8-10-23/h6-17H,1-5H3/b29-16?,30-28-.

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

4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 497.62 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dimethylphenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23992316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).