(2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid

C34H35ClN4O3S — CID 134399880

About (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid

(2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid (PubChem CID 134399880) has the molecular formula C34H35ClN4O3S and a molecular weight of 615.20 g/mol. Its IUPAC name is (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid
• PubChem CID: 134399880
• Molecular Formula: C34H35ClN4O3S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.21
• IUPAC Name: (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CN(C(C)(C)C)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC1CC1)C(=O)O
• InChI: InChI=1S/C34H35ClN4O3S/c1-18-14-25-31(28(19-6-9-22(35)10-7-19)27(18)30(33(40)41)42-23-11-12-23)43-32(36-25)20-8-13-26-24(15-20)29(37-38(26)5)21-16-39(17-21)34(2,3)4/h6-10,13-15,21,23,30H,11-12,16-17H2,1-5H3,(H,40,41)/t30-/m0/s1
• InChIKey: UXWZCEMCKQNJAS-PMERELPUSA-N
• XLogP: 7.98
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid?

The IUPAC name of (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid (CID 134399880) is (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid.

What is the SMILES notation for (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid?

The canonical SMILES for (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CN(C(C)(C)C)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC1CC1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid?

The InChIKey is UXWZCEMCKQNJAS-PMERELPUSA-N. The full InChI is InChI=1S/C34H35ClN4O3S/c1-18-14-25-31(28(19-6-9-22(35)10-7-19)27(18)30(33(40)41)42-23-11-12-23)43-32(36-25)20-8-13-26-24(15-20)29(37-38(26)5)21-16-39(17-21)34(2,3)4/h6-10,13-15,21,23,30H,11-12,16-17H2,1-5H3,(H,40,41)/t30-/m0/s1.

What are the key properties of (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid?

(2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid has a molecular weight of 615.20 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-(1-tert-butylazetidin-3-yl)-1-methylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-cyclopropyloxyacetic acid is sourced from PubChem (CID 134399880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).