2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone

C16H12ClNO3S2 — CID 135077191

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClNO3S2/c1-10-4-2-3-5-12(10)14(19)9-23(20,21)16-18-13-8-11(17)6-7-15(13)22-16/h2-8H,9H2,1H3
InChIKeyYPPJBKGCLQNDTC-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.91
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone (PubChem CID 135077191) has the molecular formula C16H12ClNO3S2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
PubChem CID135077191
Molecular FormulaC16H12ClNO3S2
Molecular Weight365.86 g/mol
Exact Mass364.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClNO3S2/c1-10-4-2-3-5-12(10)14(19)9-23(20,21)16-18-13-8-11(17)6-7-15(13)22-16/h2-8H,9H2,1H3
InChIKeyYPPJBKGCLQNDTC-UHFFFAOYSA-N
XLogP3.91
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
CID 68524132
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
CID 142667521
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one
CID 47075888
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole
CID 167769670
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
2-(4-chlorophenyl)-1-(2-methylphenyl)ethanone
CID 60798390
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone (CID 135077191) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CS(=O)(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone?
The InChIKey is YPPJBKGCLQNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S2/c1-10-4-2-3-5-12(10)14(19)9-23(20,21)16-18-13-8-11(17)6-7-15(13)22-16/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone has a molecular weight of 365.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 135077191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).