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

IUPAC2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCCN1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1
InChIInChI=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)
InChIKeyWUBCPKWOKYZNOT-UHFFFAOYSA-N
MW561.11 g/mol
LogP6.15
Rot. Bonds8

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 Name2-[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 CID134399947
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC Name2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCCN1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1
InChIInChI=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)
InChIKeyWUBCPKWOKYZNOT-UHFFFAOYSA-N
XLogP6.15
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).