2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid

C16H13NO2S — CID 39105357

IUPAC2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-2-5-12(6-3-10)16-17-13-7-4-11(9-15(18)19)8-14(13)20-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyUQABALODGPXGSH-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.90
Rot. Bonds3

About 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid

2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 39105357) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID39105357
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-2-5-12(6-3-10)16-17-13-7-4-11(9-15(18)19)8-14(13)20-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyUQABALODGPXGSH-UHFFFAOYSA-N
XLogP3.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105332
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 50849830
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid (CID 39105357) is 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid is Cc1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is UQABALODGPXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-2-5-12(6-3-10)16-17-13-7-4-11(9-15(18)19)8-14(13)20-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 39105357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).