2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C20H19N4OS2+ — CID 3389958

IUPAC2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3[nH]c4ccccc4[n+]3C)n2)cc1
InChIInChI=1S/C20H18N4OS2/c1-13-7-9-14(10-8-13)16-11-26-19(21-16)23-18(25)12-27-20-22-15-5-3-4-6-17(15)24(20)2/h3-11H,12H2,1-2H3,(H,21,23,25)/p+1
InChIKeyZRBVZAVTDGGWOA-UHFFFAOYSA-O
MW395.53 g/mol
LogP4.16
Rot. Bonds5

About 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3389958) has the molecular formula C20H19N4OS2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID3389958
Molecular FormulaC20H19N4OS2+
Molecular Weight395.53 g/mol
Exact Mass395.10
IUPAC Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3[nH]c4ccccc4[n+]3C)n2)cc1
InChIInChI=1S/C20H18N4OS2/c1-13-7-9-14(10-8-13)16-11-26-19(21-16)23-18(25)12-27-20-22-15-5-3-4-6-17(15)24(20)2/h3-11H,12H2,1-2H3,(H,21,23,25)/p+1
InChIKeyZRBVZAVTDGGWOA-UHFFFAOYSA-O
XLogP4.16
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2336920
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 41151826
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 1308854
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 163326085
4-methyl-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18900524
N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135723303
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820378
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135704499
4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 19712023
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 9457624
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 3389958) is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3[nH]c4ccccc4[n+]3C)n2)cc1.
What is the InChIKey of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZRBVZAVTDGGWOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4OS2/c1-13-7-9-14(10-8-13)16-11-26-19(21-16)23-18(25)12-27-20-22-15-5-3-4-6-17(15)24(20)2/h3-11H,12H2,1-2H3,(H,21,23,25)/p+1.
What are the key properties of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3389958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).