2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid

C29H28N4O2S — CID 142316683

IUPAC2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)cc3nc(-c4ccc5c(c4)c(N4CCCC4)nn5C)sc23)cc1
InChIInChI=1S/C29H28N4O2S/c1-17-6-8-19(9-7-17)26-21(16-25(34)35)18(2)14-23-27(26)36-29(30-23)20-10-11-24-22(15-20)28(31-32(24)3)33-12-4-5-13-33/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,34,35)
InChIKeyVVNKBYNZDWRWBR-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.36
Rot. Bonds5

About 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid

2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 142316683) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID142316683
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)cc3nc(-c4ccc5c(c4)c(N4CCCC4)nn5C)sc23)cc1
InChIInChI=1S/C29H28N4O2S/c1-17-6-8-19(9-7-17)26-21(16-25(34)35)18(2)14-23-27(26)36-29(30-23)20-10-11-24-22(15-20)28(31-32(24)3)33-12-4-5-13-33/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,34,35)
InChIKeyVVNKBYNZDWRWBR-UHFFFAOYSA-N
XLogP6.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 134399455
2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289688
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
2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399851
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289944
(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134464001
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134468838
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289846
2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155173077
2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 150238891
2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289854

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid (CID 142316683) is 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C)cc3nc(-c4ccc5c(c4)c(N4CCCC4)nn5C)sc23)cc1.
What is the InChIKey of 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is VVNKBYNZDWRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17-6-8-19(9-7-17)26-21(16-25(34)35)18(2)14-23-27(26)36-29(30-23)20-10-11-24-22(15-20)28(31-32(24)3)33-12-4-5-13-33/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,34,35).
What are the key properties of 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?
2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 496.64 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 142316683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).