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

C26H23ClN4O2S — CID 134289944

IUPAC2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(N(C)C)nn(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C26H23ClN4O2S/c1-14-11-20-24(23(19(14)13-22(32)33)15-5-8-17(27)9-6-15)34-26(28-20)16-7-10-18-21(12-16)31(4)29-25(18)30(2)3/h5-12H,13H2,1-4H3,(H,32,33)
InChIKeyURMNBFBMTSSTKP-UHFFFAOYSA-N
MW491.02 g/mol
LogP6.17
Rot. Bonds5

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

2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289944) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289944
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(N(C)C)nn(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C26H23ClN4O2S/c1-14-11-20-24(23(19(14)13-22(32)33)15-5-8-17(27)9-6-15)34-26(28-20)16-7-10-18-21(12-16)31(4)29-25(18)30(2)3/h5-12H,13H2,1-4H3,(H,32,33)
InChIKeyURMNBFBMTSSTKP-UHFFFAOYSA-N
XLogP6.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289944) is 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(N(C)C)nn(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is URMNBFBMTSSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-14-11-20-24(23(19(14)13-22(32)33)15-5-8-17(27)9-6-15)34-26(28-20)16-7-10-18-21(12-16)31(4)29-25(18)30(2)3/h5-12H,13H2,1-4H3,(H,32,33).
What are the key properties of 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 491.02 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).