2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide

C22H19ClN4OS2 — CID 1243265

IUPAC2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1
InChIInChI=1S/C22H19ClN4OS2/c1-15(20-11-6-12-29-20)25-26-21(28)14-30-22-24-18-9-4-5-10-19(18)27(22)13-16-7-2-3-8-17(16)23/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyXSYRGCRCYVNTJB-UHFFFAOYSA-N
MW455.01 g/mol
LogP5.43
Rot. Bonds7

About 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide (PubChem CID 1243265) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide
PubChem CID1243265
Molecular FormulaC22H19ClN4OS2
Molecular Weight455.01 g/mol
Exact Mass454.07
IUPAC Name2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1
InChIInChI=1S/C22H19ClN4OS2/c1-15(20-11-6-12-29-20)25-26-21(28)14-30-22-24-18-9-4-5-10-19(18)27(22)13-16-7-2-3-8-17(16)23/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyXSYRGCRCYVNTJB-UHFFFAOYSA-N
XLogP5.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6082659
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 6179126
2-(2-methylbenzimidazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 781499
N-[1-(2-chlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 3819255
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
CID 5344545
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136689651
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 4195477
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
CID 6823505
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 44538058
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6002006
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4164153

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide (CID 1243265) is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide is CC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide?
The InChIKey is XSYRGCRCYVNTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c1-15(20-11-6-12-29-20)25-26-21(28)14-30-22-24-18-9-4-5-10-19(18)27(22)13-16-7-2-3-8-17(16)23/h2-12H,13-14H2,1H3,(H,26,28).
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide?
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide has a molecular weight of 455.01 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide is sourced from PubChem (CID 1243265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).