amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium

C31H29N4O3S2+ — CID 145116572

About amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium

amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium (PubChem CID 145116572) has the molecular formula C31H29N4O3S2+ and a molecular weight of 569.73 g/mol. Its IUPAC name is amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium.

Molecular Properties

• Compound Name: amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium
• PubChem CID: 145116572
• Molecular Formula: C31H29N4O3S2+
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.17
• IUPAC Name: amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium
• SMILES: Cc1ccc(-c2cccc(-c3c(Cc4ccc([S+](N)O)cc4)c(CC4CC4)nn3-c3nc(C(=O)O)cs3)c2)cc1
• InChI: InChI=1S/C31H28N4O3S2/c1-19-5-11-22(12-6-19)23-3-2-4-24(17-23)29-26(15-20-9-13-25(14-10-20)40(32)38)27(16-21-7-8-21)34-35(29)31-33-28(18-39-31)30(36)37/h2-6,9-14,17-18,21,38H,7-8,15-16,32H2,1H3/p+1
• InChIKey: HMFGJODJPXVFSR-UHFFFAOYSA-O
• XLogP: 6.54
• TPSA: 114.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.54
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-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium?

The IUPAC name of amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium (CID 145116572) is amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium.

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

The canonical SMILES for amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium is Cc1ccc(-c2cccc(-c3c(Cc4ccc([S+](N)O)cc4)c(CC4CC4)nn3-c3nc(C(=O)O)cs3)c2)cc1.

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

The InChIKey is HMFGJODJPXVFSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N4O3S2/c1-19-5-11-22(12-6-19)23-3-2-4-24(17-23)29-26(15-20-9-13-25(14-10-20)40(32)38)27(16-21-7-8-21)34-35(29)31-33-28(18-39-31)30(36)37/h2-6,9-14,17-18,21,38H,7-8,15-16,32H2,1H3/p+1.

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

amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium has a molecular weight of 569.73 g/mol, XLogP of 6.54, 9 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-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium is sourced from PubChem (CID 145116572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).