3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride

C8H6ClNO3S2 — CID 4912760

IUPAC3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
SMILESCn1c(=O)sc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C8H6ClNO3S2/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3
InChIKeyLHPLJRSBDAYNOT-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.53
Rot. Bonds1

About 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride

3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride (PubChem CID 4912760) has the molecular formula C8H6ClNO3S2 and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
PubChem CID4912760
Molecular FormulaC8H6ClNO3S2
Molecular Weight263.73 g/mol
Exact Mass262.95
IUPAC Name3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
SMILESCn1c(=O)sc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C8H6ClNO3S2/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3
InChIKeyLHPLJRSBDAYNOT-UHFFFAOYSA-N
XLogP1.53
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234598
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
N-(3-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride?
The IUPAC name of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride (CID 4912760) is 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride.
What is the SMILES notation for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride?
The canonical SMILES for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride is Cn1c(=O)sc2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride?
The InChIKey is LHPLJRSBDAYNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S2/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3.
What are the key properties of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride?
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride has a molecular weight of 263.73 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride is sourced from PubChem (CID 4912760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).