4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H31Cl2N5OS — CID 23995237

About 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23995237) has the molecular formula C27H31Cl2N5OS and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23995237
• Molecular Formula: C27H31Cl2N5OS
• Molecular Weight: 544.55 g/mol
• Exact Mass: 543.16
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CCN(CC)CCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C27H31Cl2N5OS/c1-5-32(6-2)15-10-16-33-24(22-14-13-20(28)17-23(22)29)18-36-27(33)30-25-19(3)31(4)34(26(25)35)21-11-8-7-9-12-21/h7-9,11-14,17-18H,5-6,10,15-16H2,1-4H3/b30-27-
• InChIKey: FMJMRDJMSOMUOW-IKPAITLHSA-N
• XLogP: 6.29
• TPSA: 47.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	6.29
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-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23995237) is 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCN(CC)CCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is FMJMRDJMSOMUOW-IKPAITLHSA-N. The full InChI is InChI=1S/C27H31Cl2N5OS/c1-5-32(6-2)15-10-16-33-24(22-14-13-20(28)17-23(22)29)18-36-27(33)30-25-19(3)31(4)34(26(25)35)21-11-8-7-9-12-21/h7-9,11-14,17-18H,5-6,10,15-16H2,1-4H3/b30-27-.

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

4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 544.55 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dichlorophenyl)-3-[3-(diethylamino)propyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23995237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).