2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C29H26ClN3O2S — CID 118907770

IUPAC2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H26ClN3O2S/c1-17-12-24-27(26(23(17)14-25(34)35)18-8-10-22(30)11-9-18)36-28(32-24)20-7-5-6-19(13-20)21-15-31-33(16-21)29(2,3)4/h5-13,15-16H,14H2,1-4H3,(H,34,35)
InChIKeyXNEOFWDRRPADFM-UHFFFAOYSA-N
MW516.07 g/mol
LogP7.84
Rot. Bonds5

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

2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 118907770) has the molecular formula C29H26ClN3O2S and a molecular weight of 516.07 g/mol. Its IUPAC name is 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID118907770
Molecular FormulaC29H26ClN3O2S
Molecular Weight516.07 g/mol
Exact Mass515.14
IUPAC Name2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H26ClN3O2S/c1-17-12-24-27(26(23(17)14-25(34)35)18-8-10-22(30)11-9-18)36-28(32-24)20-7-5-6-19(13-20)21-15-31-33(16-21)29(2,3)4/h5-13,15-16H,14H2,1-4H3,(H,34,35)
InChIKeyXNEOFWDRRPADFM-UHFFFAOYSA-N
XLogP7.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289854
(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 159731292
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-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289918
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289944
2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 150238891
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
CID 123232986
2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289714
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289928
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 118907770) is 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is XNEOFWDRRPADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2S/c1-17-12-24-27(26(23(17)14-25(34)35)18-8-10-22(30)11-9-18)36-28(32-24)20-7-5-6-19(13-20)21-15-31-33(16-21)29(2,3)4/h5-13,15-16H,14H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 516.07 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 118907770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).