4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one

C11H11ClN2O3S — CID 117208544

IUPAC4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(Cl)c2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClN2O3S/c12-8-2-1-3-9-10(8)14(11(15)13-9)7-4-5-18(16,17)6-7/h1-3,7H,4-6H2,(H,13,15)
InChIKeyUVQGLCCXFJYPTR-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.34
Rot. Bonds1

About 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one

4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one (PubChem CID 117208544) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
PubChem CID117208544
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(Cl)c2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClN2O3S/c12-8-2-1-3-9-10(8)14(11(15)13-9)7-4-5-18(16,17)6-7/h1-3,7H,4-6H2,(H,13,15)
InChIKeyUVQGLCCXFJYPTR-UHFFFAOYSA-N
XLogP1.34
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
CID 117260913
3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
CID 117208714
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
CID 117260927
3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931525
5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
CID 117207903
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
CID 117207764
4-bromo-3-cyclopropyl-1H-benzimidazol-2-one
CID 83843837
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
3-cyclobutyl-4-methoxy-1H-benzimidazol-2-one
CID 117209284
4-hydroxy-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117208718
4-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 84796017

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one (CID 117208544) is 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one is O=c1[nH]c2cccc(Cl)c2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one?
The InChIKey is UVQGLCCXFJYPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-8-2-1-3-9-10(8)14(11(15)13-9)7-4-5-18(16,17)6-7/h1-3,7H,4-6H2,(H,13,15).
What are the key properties of 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one?
4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one has a molecular weight of 286.74 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).