3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid

C12H13NO2S2 — CID 79622108

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-12(2,10(14)15)7-16-11-13-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNKUFLJOMHVIFQA-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.50
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid

3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid (PubChem CID 79622108) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
PubChem CID79622108
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-12(2,10(14)15)7-16-11-13-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNKUFLJOMHVIFQA-UHFFFAOYSA-N
XLogP3.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid (CID 79622108) is 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid is CC(C)(CSc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The InChIKey is NKUFLJOMHVIFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-12(2,10(14)15)7-16-11-13-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79622108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).