(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H41ClF2N5O4S+ — CID 134817042

About (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134817042) has the molecular formula C38H41ClF2N5O4S+ and a molecular weight of 737.29 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134817042
• Molecular Formula: C38H41ClF2N5O4S+
• Molecular Weight: 737.29 g/mol
• Exact Mass: 736.25
• IUPAC Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)N1CC(N2CCC(c3c4cc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)ccc4[nH][n+]3C(F)F)CC2)C1
• InChI: InChI=1S/C38H40ClF2N5O4S/c1-20-16-29-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-29)24-8-11-28-27(17-24)32(46(43-28)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/p+1/t33-/m0/s1
• InChIKey: VCRXRDAJDJAROL-XIFFEERXSA-O
• XLogP: 8.11
• TPSA: 102.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.29
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134817042) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)N1CC(N2CCC(c3c4cc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)ccc4[nH][n+]3C(F)F)CC2)C1.

What is the InChIKey of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VCRXRDAJDJAROL-XIFFEERXSA-O. The full InChI is InChI=1S/C38H40ClF2N5O4S/c1-20-16-29-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-29)24-8-11-28-27(17-24)32(46(43-28)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/p+1/t33-/m0/s1.

What are the key properties of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 737.29 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-2-(difluoromethyl)-1H-indazol-2-ium-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134817042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).