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

C33H29N5O2S — CID 135676741

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

4-[[3-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 135676741) has the molecular formula C33H29N5O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[[3-[1-(1-hydroxynaphthalen-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-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 135676741
• Molecular Formula: C33H29N5O2S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.20
• IUPAC Name: 4-[[3-[1-(1-hydroxynaphthalen-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)c1ccc2ccccc2c1O
• InChI: InChI=1S/C33H29N5O2S/c1-21-14-16-25(17-15-21)29-20-41-33(34-30-23(3)36(4)38(32(30)40)26-11-6-5-7-12-26)37(29)35-22(2)27-19-18-24-10-8-9-13-28(24)31(27)39/h5-20,39H,1-4H3/b34-33-,35-22?
• InChIKey: CKMVZKKVBLRTRW-UJLVCQJMSA-N
• XLogP: 6.69
• TPSA: 76.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(1-hydroxynaphthalen-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-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 135676741) is 4-[[3-[1-(1-hydroxynaphthalen-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-(1-hydroxynaphthalen-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-(1-hydroxynaphthalen-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)c1ccc2ccccc2c1O.

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

The InChIKey is CKMVZKKVBLRTRW-UJLVCQJMSA-N. The full InChI is InChI=1S/C33H29N5O2S/c1-21-14-16-25(17-15-21)29-20-41-33(34-30-23(3)36(4)38(32(30)40)26-11-6-5-7-12-26)37(29)35-22(2)27-19-18-24-10-8-9-13-28(24)31(27)39/h5-20,39H,1-4H3/b34-33-,35-22?.

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

4-[[3-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 559.70 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).