amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate

C27H21F4N4O4S2+ — CID 162336201

About amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate

amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate (PubChem CID 162336201) has the molecular formula C27H21F4N4O4S2+ and a molecular weight of 605.62 g/mol. Its IUPAC name is amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate.

Molecular Properties

• Compound Name: amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate
• PubChem CID: 162336201
• Molecular Formula: C27H21F4N4O4S2+
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.09
• IUPAC Name: amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate
• SMILES: N[S+](O)c1ccc(Cc2c(-c3cccc(-c4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1.O
• InChI: InChI=1S/C27H18F4N4O3S2.H2O/c28-19-6-2-4-17(13-19)16-3-1-5-18(12-16)23-21(11-15-7-9-20(10-8-15)40(32)38)24(27(29,30)31)35(34-23)26-33-22(14-39-26)25(36)37;/h1-10,12-14,38H,11,32H2;1H2/p+1
• InChIKey: CPLYOCIJYKLOTN-UHFFFAOYSA-O
• XLogP: 5.61
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate?

The IUPAC name of amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate (CID 162336201) is amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate.

What is the SMILES notation for amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate?

The canonical SMILES for amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate is N[S+](O)c1ccc(Cc2c(-c3cccc(-c4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1.O.

What is the InChIKey of amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate?

The InChIKey is CPLYOCIJYKLOTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18F4N4O3S2.H2O/c28-19-6-2-4-17(13-19)16-3-1-5-18(12-16)23-21(11-15-7-9-20(10-8-15)40(32)38)24(27(29,30)31)35(34-23)26-33-22(14-39-26)25(36)37;/h1-10,12-14,38H,11,32H2;1H2/p+1.

What are the key properties of amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate?

amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate has a molecular weight of 605.62 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate is sourced from PubChem (CID 162336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).