2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid

C11H10N2O3S2 — CID 653086

IUPAC2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
SMILESCC(=O)Nc1ccc2nc(SCC(=O)O)sc2c1
InChIInChI=1S/C11H10N2O3S2/c1-6(14)12-7-2-3-8-9(4-7)18-11(13-8)17-5-10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyDSRHSCKCDGMHEA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.43
Rot. Bonds4

About 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid

2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid (PubChem CID 653086) has the molecular formula C11H10N2O3S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
PubChem CID653086
Molecular FormulaC11H10N2O3S2
Molecular Weight282.35 g/mol
Exact Mass282.01
IUPAC Name2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
SMILESCC(=O)Nc1ccc2nc(SCC(=O)O)sc2c1
InChIInChI=1S/C11H10N2O3S2/c1-6(14)12-7-2-3-8-9(4-7)18-11(13-8)17-5-10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyDSRHSCKCDGMHEA-UHFFFAOYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid (CID 653086) is 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid is CC(=O)Nc1ccc2nc(SCC(=O)O)sc2c1.
What is the InChIKey of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is DSRHSCKCDGMHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S2/c1-6(14)12-7-2-3-8-9(4-7)18-11(13-8)17-5-10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid?
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 282.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 653086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).