N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

C12H13N3O4S — CID 110692318

IUPACN-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4S/c16-11(13-8-3-4-20(18,19)6-8)7-1-2-9-10(5-7)15-12(17)14-9/h1-2,5,8H,3-4,6H2,(H,13,16)(H2,14,15,17)
InChIKeyINQKCDVXYGKTEV-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.23
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110692318) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110692318
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4S/c16-11(13-8-3-4-20(18,19)6-8)7-1-2-9-10(5-7)15-12(17)14-9/h1-2,5,8H,3-4,6H2,(H,13,16)(H2,14,15,17)
InChIKeyINQKCDVXYGKTEV-UHFFFAOYSA-N
XLogP-0.23
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
(6S)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 40896802
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797791
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 110692318) is N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is INQKCDVXYGKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-11(13-8-3-4-20(18,19)6-8)7-1-2-9-10(5-7)15-12(17)14-9/h1-2,5,8H,3-4,6H2,(H,13,16)(H2,14,15,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 295.32 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110692318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).