2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C31H27ClN4O3S — CID 3362860

IUPAC2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H27ClN4O3S/c1-38-29-17-24(13-16-28(29)39-20-23-7-3-2-4-8-23)18-33-35-30(37)21-40-31-34-26-9-5-6-10-27(26)36(31)19-22-11-14-25(32)15-12-22/h2-18H,19-21H2,1H3,(H,35,37)
InChIKeyRADCCKHZCRPGIY-UHFFFAOYSA-N
MW571.10 g/mol
LogP6.57
Rot. Bonds11

About 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 3362860) has the molecular formula C31H27ClN4O3S and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID3362860
Molecular FormulaC31H27ClN4O3S
Molecular Weight571.10 g/mol
Exact Mass570.15
IUPAC Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H27ClN4O3S/c1-38-29-17-24(13-16-28(29)39-20-23-7-3-2-4-8-23)18-33-35-30(37)21-40-31-34-26-9-5-6-10-27(26)36(31)19-22-11-14-25(32)15-12-22/h2-18H,19-21H2,1H3,(H,35,37)
InChIKeyRADCCKHZCRPGIY-UHFFFAOYSA-N
XLogP6.57
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.10
LogP ≤ 56.57
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-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
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-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6868409
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6133593

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 3362860) is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RADCCKHZCRPGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3S/c1-38-29-17-24(13-16-28(29)39-20-23-7-3-2-4-8-23)18-33-35-30(37)21-40-31-34-26-9-5-6-10-27(26)36(31)19-22-11-14-25(32)15-12-22/h2-18H,19-21H2,1H3,(H,35,37).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 571.10 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3362860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).