2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

C12H12N2O3S2 — CID 847318

IUPAC2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc2nc(NC(=O)CSCC(=O)O)sc2c1
InChIInChI=1S/C12H12N2O3S2/c1-7-2-3-8-9(4-7)19-12(13-8)14-10(15)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyARGSLYMLRAVKOA-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 847318) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID847318
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc2nc(NC(=O)CSCC(=O)O)sc2c1
InChIInChI=1S/C12H12N2O3S2/c1-7-2-3-8-9(4-7)19-12(13-8)14-10(15)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyARGSLYMLRAVKOA-UHFFFAOYSA-N
XLogP2.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 847318) is 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is Cc1ccc2nc(NC(=O)CSCC(=O)O)sc2c1.
What is the InChIKey of 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ARGSLYMLRAVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7-2-3-8-9(4-7)19-12(13-8)14-10(15)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 296.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 847318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).