2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide

C25H22ClFN4O3S — CID 44538058

IUPAC2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(F)c(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C25H22ClFN4O3S/c1-33-22-11-17(19(27)12-23(22)34-2)13-28-30-24(32)15-35-25-29-20-9-5-6-10-21(20)31(25)14-16-7-3-4-8-18(16)26/h3-13H,14-15H2,1-2H3,(H,30,32)/b28-13+
InChIKeyJTUWIBOTNVLCQV-XODNFHPESA-N
MW512.99 g/mol
LogP5.14
Rot. Bonds9

About 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 44538058) has the molecular formula C25H22ClFN4O3S and a molecular weight of 512.99 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID44538058
Molecular FormulaC25H22ClFN4O3S
Molecular Weight512.99 g/mol
Exact Mass512.11
IUPAC Name2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(F)c(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C25H22ClFN4O3S/c1-33-22-11-17(19(27)12-23(22)34-2)13-28-30-24(32)15-35-25-29-20-9-5-6-10-21(20)31(25)14-16-7-3-4-8-18(16)26/h3-13H,14-15H2,1-2H3,(H,30,32)/b28-13+
InChIKeyJTUWIBOTNVLCQV-XODNFHPESA-N
XLogP5.14
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 6179126
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4164153
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136689651
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6082659
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide (CID 44538058) is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(F)c(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JTUWIBOTNVLCQV-XODNFHPESA-N. The full InChI is InChI=1S/C25H22ClFN4O3S/c1-33-22-11-17(19(27)12-23(22)34-2)13-28-30-24(32)15-35-25-29-20-9-5-6-10-21(20)31(25)14-16-7-3-4-8-18(16)26/h3-13H,14-15H2,1-2H3,(H,30,32)/b28-13+.
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 512.99 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 44538058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).