2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C30H29ClN4O3S — CID 134399947

About 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134399947) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134399947
• Molecular Formula: C30H29ClN4O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.16
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• SMILES: COCCN1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1
• InChI: InChI=1S/C30H29ClN4O3S/c1-17-12-24-29(27(22(17)14-26(36)37)18-4-7-21(31)8-5-18)39-30(32-24)19-6-9-25-23(13-19)28(33-34(25)2)20-15-35(16-20)10-11-38-3/h4-9,12-13,20H,10-11,14-16H2,1-3H3,(H,36,37)
• InChIKey: WUBCPKWOKYZNOT-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134399947) is 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is COCCN1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1.

What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is WUBCPKWOKYZNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-17-12-24-29(27(22(17)14-26(36)37)18-4-7-21(31)8-5-18)39-30(32-24)19-6-9-25-23(13-19)28(33-34(25)2)20-15-35(16-20)10-11-38-3/h4-9,12-13,20H,10-11,14-16H2,1-3H3,(H,36,37).

What are the key properties of 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 561.11 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134399947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).