(5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one

C23H17N3O2S2 — CID 50740787

About (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one

(5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one (PubChem CID 50740787) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one
• PubChem CID: 50740787
• Molecular Formula: C23H17N3O2S2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.08
• IUPAC Name: (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one
• SMILES: O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2cccs2)S1
• InChI: InChI=1S/C23H17N3O2S2/c27-20-11-5-4-10-17(20)19-14-18(15-7-2-1-3-8-15)25-26(19)22-21(30-23(28)24-22)13-16-9-6-12-29-16/h1-13,19,27H,14H2/b21-13-
• InChIKey: LSDPMRRNFYQMED-BKUYFWCQSA-N
• XLogP: 5.91
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one (CID 50740787) is (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one.

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

The canonical SMILES for (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2cccs2)S1.

What is the InChIKey of (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one?

The InChIKey is LSDPMRRNFYQMED-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c27-20-11-5-4-10-17(20)19-14-18(15-7-2-1-3-8-15)25-26(19)22-21(30-23(28)24-22)13-16-9-6-12-29-16/h1-13,19,27H,14H2/b21-13-.

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

(5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one has a molecular weight of 431.54 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-one is sourced from PubChem (CID 50740787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).