2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H10ClNO4S — CID 175283369

IUPAC2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H10ClNO4S/c16-11-7-5-10(6-8-11)9-14(18)17-15(19)12-3-1-2-4-13(12)22(17,20)21/h1-8H,9H2
InChIKeyLYHGYNOECPMLPE-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.25
Rot. Bonds2

About 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 175283369) has the molecular formula C15H10ClNO4S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID175283369
Molecular FormulaC15H10ClNO4S
Molecular Weight335.77 g/mol
Exact Mass335.00
IUPAC Name2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H10ClNO4S/c16-11-7-5-10(6-8-11)9-14(18)17-15(19)12-3-1-2-4-13(12)22(17,20)21/h1-8H,9H2
InChIKeyLYHGYNOECPMLPE-UHFFFAOYSA-N
XLogP2.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
CID 11739822
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
2-[2-(4-chlorophenyl)acetyl]indene-1,3-dione
CID 154701810
2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 3621349

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 175283369) is 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is LYHGYNOECPMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4S/c16-11-7-5-10(6-8-11)9-14(18)17-15(19)12-3-1-2-4-13(12)22(17,20)21/h1-8H,9H2.
What are the key properties of 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 335.77 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 175283369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).