2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide

C16H14N3O3S+ — CID 4661214

IUPAC2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[nH+]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O3S/c20-15(17-10-5-6-13-14(7-10)22-9-21-13)8-23-16-18-11-3-1-2-4-12(11)19-16/h1-7H,8-9H2,(H,17,20)(H,18,19)/p+1
InChIKeyXITYDHCRVHOJCP-UHFFFAOYSA-O
MW328.37 g/mol
LogP2.44
Rot. Bonds4

About 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 4661214) has the molecular formula C16H14N3O3S+ and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID4661214
Molecular FormulaC16H14N3O3S+
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[nH+]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O3S/c20-15(17-10-5-6-13-14(7-10)22-9-21-13)8-23-16-18-11-3-1-2-4-12(11)19-16/h1-7H,8-9H2,(H,17,20)(H,18,19)/p+1
InChIKeyXITYDHCRVHOJCP-UHFFFAOYSA-O
XLogP2.44
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
CID 4165489
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
CID 3647540
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852129
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide (CID 4661214) is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide is O=C(CSc1[nH]c2ccccc2[nH+]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is XITYDHCRVHOJCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N3O3S/c20-15(17-10-5-6-13-14(7-10)22-9-21-13)8-23-16-18-11-3-1-2-4-12(11)19-16/h1-7H,8-9H2,(H,17,20)(H,18,19)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide?
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 328.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 4661214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).