(5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one

C21H18ClN3O2S — CID 51859425

About (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one

(5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one (PubChem CID 51859425) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one
• PubChem CID: 51859425
• Molecular Formula: C21H18ClN3O2S
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.08
• IUPAC Name: (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one
• SMILES: CCO/C=C1\SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H18ClN3O2S/c1-2-27-13-19-20(23-21(26)28-19)25-18(15-8-10-16(22)11-9-15)12-17(24-25)14-6-4-3-5-7-14/h3-11,13,18H,2,12H2,1H3/b19-13-/t18-/m1/s1
• InChIKey: SXNNLRQIFUGNPP-ZJYZBMPFSA-N
• XLogP: 5.63
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.91
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one?

The IUPAC name of (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one (CID 51859425) is (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one is CCO/C=C1\SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one?

The InChIKey is SXNNLRQIFUGNPP-ZJYZBMPFSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-2-27-13-19-20(23-21(26)28-19)25-18(15-8-10-16(22)11-9-15)12-17(24-25)14-6-4-3-5-7-14/h3-11,13,18H,2,12H2,1H3/b19-13-/t18-/m1/s1.

What are the key properties of (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one?

(5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one has a molecular weight of 411.91 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(ethoxymethylidene)-1,3-thiazol-2-one is sourced from PubChem (CID 51859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).