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

C28H28N4O2S — CID 23879055

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

4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23879055) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23879055
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: COCC(C)n1c(-c2cccc3ccccc23)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C28H28N4O2S/c1-19(17-34-4)31-25(24-16-10-12-21-11-8-9-15-23(21)24)18-35-28(31)29-26-20(2)30(3)32(27(26)33)22-13-6-5-7-14-22/h5-16,18-19H,17H2,1-4H3/b29-28-
• InChIKey: OTGPCBVAHDATJE-ZIADKAODSA-N
• XLogP: 5.61
• TPSA: 53.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23879055) is 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is COCC(C)n1c(-c2cccc3ccccc23)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is OTGPCBVAHDATJE-ZIADKAODSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-19(17-34-4)31-25(24-16-10-12-21-11-8-9-15-23(21)24)18-35-28(31)29-26-20(2)30(3)32(27(26)33)22-13-6-5-7-14-22/h5-16,18-19H,17H2,1-4H3/b29-28-.

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

4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 484.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1-methoxypropan-2-yl)-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23879055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).