(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid

C17H15NO2S — CID 125494301

IUPAC(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2nc3cc([C@@H](C)C(=O)O)ccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-10-3-5-12(6-4-10)16-18-14-9-13(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyUKDQKUNUJXXJMW-LLVKDONJSA-N
MW297.38 g/mol
LogP4.46
Rot. Bonds3

About (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid

(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid (PubChem CID 125494301) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid
PubChem CID125494301
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2nc3cc([C@@H](C)C(=O)O)ccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-10-3-5-12(6-4-10)16-18-14-9-13(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyUKDQKUNUJXXJMW-LLVKDONJSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2,6-bis(4-propan-2-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 17325445
2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole
CID 159641452
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 22892825
(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid
CID 129379537
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
CID 117415560
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid?
The IUPAC name of (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid (CID 125494301) is (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid is Cc1ccc(-c2nc3cc([C@@H](C)C(=O)O)ccc3s2)cc1.
What is the InChIKey of (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid?
The InChIKey is UKDQKUNUJXXJMW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-10-3-5-12(6-4-10)16-18-14-9-13(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid?
(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid is sourced from PubChem (CID 125494301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).