(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H25ClF3N6O3S+ — CID 161195623

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 161195623) has the molecular formula C25H25ClF3N6O3S+ and a molecular weight of 582.03 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 161195623
• Molecular Formula: C25H25ClF3N6O3S+
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.13
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(N3CC[n+]4c(nnn4C(F)(F)F)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H24ClF3N6O3S/c1-13-11-16-21(39-23(30-16)33-9-10-34-17(12-33)31-32-35(34)25(27,28)29)19(14-5-7-15(26)8-6-14)18(13)20(22(36)37)38-24(2,3)4/h5-8,11,20H,9-10,12H2,1-4H3/p+1/t20-/m0/s1
• InChIKey: FSMBPHFTAIJJQB-FQEVSTJZSA-O
• XLogP: 5.24
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 161195623) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N3CC[n+]4c(nnn4C(F)(F)F)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FSMBPHFTAIJJQB-FQEVSTJZSA-O. The full InChI is InChI=1S/C25H24ClF3N6O3S/c1-13-11-16-21(39-23(30-16)33-9-10-34-17(12-33)31-32-35(34)25(27,28)29)19(14-5-7-15(26)8-6-14)18(13)20(22(36)37)38-24(2,3)4/h5-8,11,20H,9-10,12H2,1-4H3/p+1/t20-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 582.03 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 161195623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).