4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate

C30H21F3N3O4S2- — CID 139319209

About 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate

4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate (PubChem CID 139319209) has the molecular formula C30H21F3N3O4S2- and a molecular weight of 608.64 g/mol. Its IUPAC name is 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate.

Molecular Properties

• Compound Name: 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate
• PubChem CID: 139319209
• Molecular Formula: C30H21F3N3O4S2-
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.09
• IUPAC Name: 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate
• SMILES: O=C(O)c1csc(-n2nc(C3(C(F)(F)F)CC3)c(Cc3ccc(S(=O)[O-])cc3)c2-c2cccc(-c3ccccc3)c2)n1
• InChI: InChI=1S/C30H22F3N3O4S2/c31-30(32,33)29(13-14-29)26-23(15-18-9-11-22(12-10-18)42(39)40)25(36(35-26)28-34-24(17-41-28)27(37)38)21-8-4-7-20(16-21)19-5-2-1-3-6-19/h1-12,16-17H,13-15H2,(H,37,38)(H,39,40)/p-1
• InChIKey: RUXWJJJBKUAZMV-UHFFFAOYSA-M
• XLogP: 6.78
• TPSA: 108.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate?

The IUPAC name of 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate (CID 139319209) is 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate.

What is the SMILES notation for 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate?

The canonical SMILES for 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate is O=C(O)c1csc(-n2nc(C3(C(F)(F)F)CC3)c(Cc3ccc(S(=O)[O-])cc3)c2-c2cccc(-c3ccccc3)c2)n1.

What is the InChIKey of 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate?

The InChIKey is RUXWJJJBKUAZMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H22F3N3O4S2/c31-30(32,33)29(13-14-29)26-23(15-18-9-11-22(12-10-18)42(39)40)25(36(35-26)28-34-24(17-41-28)27(37)38)21-8-4-7-20(16-21)19-5-2-1-3-6-19/h1-12,16-17H,13-15H2,(H,37,38)(H,39,40)/p-1.

What are the key properties of 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate?

4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate has a molecular weight of 608.64 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-carboxy-1,3-thiazol-2-yl)-5-(3-phenylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]benzenesulfinate is sourced from PubChem (CID 139319209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).