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

C28H31N5O2S — CID 23903150

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

1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 23903150) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• PubChem CID: 23903150
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2CCCN2CCCC2=O)cc1
• InChI: InChI=1S/C28H31N5O2S/c1-20-12-14-22(15-13-20)24-19-36-28(32(24)18-8-17-31-16-7-11-25(31)34)29-26-21(2)30(3)33(27(26)35)23-9-5-4-6-10-23/h4-6,9-10,12-15,19H,7-8,11,16-18H2,1-3H3/b29-28-
• InChIKey: GTZBWUMISVAJDD-ZIADKAODSA-N
• XLogP: 4.57
• TPSA: 64.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.57
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 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The IUPAC name of 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 23903150) is 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2CCCN2CCCC2=O)cc1.

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

The InChIKey is GTZBWUMISVAJDD-ZIADKAODSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-20-12-14-22(15-13-20)24-19-36-28(32(24)18-8-17-31-16-7-11-25(31)34)29-26-21(2)30(3)33(27(26)35)23-9-5-4-6-10-23/h4-6,9-10,12-15,19H,7-8,11,16-18H2,1-3H3/b29-28-.

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

1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 501.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[[4-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23903150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).