2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide

C18H17N4OS3+ — CID 5057991

IUPAC2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCCSc1nc2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2s1
InChIInChI=1S/C18H16N4OS3/c1-2-24-18-22-14-8-7-11(9-15(14)26-18)19-16(23)10-25-17-20-12-5-3-4-6-13(12)21-17/h3-9H,2,10H2,1H3,(H,19,23)(H,20,21)/p+1
InChIKeyWHIMGTOHGZWBJB-UHFFFAOYSA-O
MW401.56 g/mol
LogP4.43
Rot. Bonds6

About 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 5057991) has the molecular formula C18H17N4OS3+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID5057991
Molecular FormulaC18H17N4OS3+
Molecular Weight401.56 g/mol
Exact Mass401.06
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCCSc1nc2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2s1
InChIInChI=1S/C18H16N4OS3/c1-2-24-18-22-14-8-7-11(9-15(14)26-18)19-16(23)10-25-17-20-12-5-3-4-6-13(12)21-17/h3-9H,2,10H2,1H3,(H,19,23)(H,20,21)/p+1
InChIKeyWHIMGTOHGZWBJB-UHFFFAOYSA-O
XLogP4.43
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264118
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 5057991) is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide is CCSc1nc2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2s1.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is WHIMGTOHGZWBJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N4OS3/c1-2-24-18-22-14-8-7-11(9-15(14)26-18)19-16(23)10-25-17-20-12-5-3-4-6-13(12)21-17/h3-9H,2,10H2,1H3,(H,19,23)(H,20,21)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 401.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 5057991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).