2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid

C11H12N2O3S2 — CID 145100847

IUPAC2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
SMILESCc1nc2ccc(C(=O)NCCS(=O)O)cc2s1
InChIInChI=1S/C11H12N2O3S2/c1-7-13-9-3-2-8(6-10(9)17-7)11(14)12-4-5-18(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyGTOVFWLGJCBTEK-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid

2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid (PubChem CID 145100847) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
PubChem CID145100847
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
SMILESCc1nc2ccc(C(=O)NCCS(=O)O)cc2s1
InChIInChI=1S/C11H12N2O3S2/c1-7-13-9-3-2-8(6-10(9)17-7)11(14)12-4-5-18(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyGTOVFWLGJCBTEK-UHFFFAOYSA-N
XLogP1.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid?
The IUPAC name of 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid (CID 145100847) is 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid?
The canonical SMILES for 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid is Cc1nc2ccc(C(=O)NCCS(=O)O)cc2s1.
What is the InChIKey of 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid?
The InChIKey is GTOVFWLGJCBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-7-13-9-3-2-8(6-10(9)17-7)11(14)12-4-5-18(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid?
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid has a molecular weight of 284.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid is sourced from PubChem (CID 145100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).