(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate

C9H6ClNO3S — CID 57256140

IUPAC(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
SMILESCC(=O)On1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c1-5(12)14-11-8-6(10)3-2-4-7(8)15-9(11)13/h2-4H,1H3
InChIKeyXHJOVAWTXSYKKK-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.69
Rot. Bonds1

About (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate

(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate (PubChem CID 57256140) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate.

Molecular Properties

Compound Name(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
PubChem CID57256140
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Name(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
SMILESCC(=O)On1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c1-5(12)14-11-8-6(10)3-2-4-7(8)15-9(11)13/h2-4H,1H3
InChIKeyXHJOVAWTXSYKKK-UHFFFAOYSA-N
XLogP1.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
CID 167602014
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 44721414
(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 985793
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5210000
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate
CID 172728604
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 21392803

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate?
The IUPAC name of (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate (CID 57256140) is (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate.
What is the SMILES notation for (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate?
The canonical SMILES for (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate is CC(=O)On1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate?
The InChIKey is XHJOVAWTXSYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c1-5(12)14-11-8-6(10)3-2-4-7(8)15-9(11)13/h2-4H,1H3.
What are the key properties of (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate?
(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate has a molecular weight of 243.67 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate is sourced from PubChem (CID 57256140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).