2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid

C10H9NO2S2 — CID 83898511

IUPAC2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
SMILESCSc1nc2cc(CC(=O)O)ccc2s1
InChIInChI=1S/C10H9NO2S2/c1-14-10-11-7-4-6(5-9(12)13)2-3-8(7)15-10/h2-4H,5H2,1H3,(H,12,13)
InChIKeyKQEOZNDCMUBMGR-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid

2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid (PubChem CID 83898511) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
PubChem CID83898511
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
SMILESCSc1nc2cc(CC(=O)O)ccc2s1
InChIInChI=1S/C10H9NO2S2/c1-14-10-11-7-4-6(5-9(12)13)2-3-8(7)15-10/h2-4H,5H2,1H3,(H,12,13)
InChIKeyKQEOZNDCMUBMGR-UHFFFAOYSA-N
XLogP2.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 95497583
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid
CID 70835408
N,N-dimethyl-2-methylsulfanyl-1,3-benzothiazol-5-amine
CID 119083600
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
CID 84780174
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid (CID 83898511) is 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid is CSc1nc2cc(CC(=O)O)ccc2s1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid?
The InChIKey is KQEOZNDCMUBMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c1-14-10-11-7-4-6(5-9(12)13)2-3-8(7)15-10/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid?
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid has a molecular weight of 239.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid is sourced from PubChem (CID 83898511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).