N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide

C20H17ClN2O2S2 — CID 126022213

IUPACN-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H17ClN2O2S2/c1-25-16-6-2-14(3-7-16)12-19(24)23-22-13-18-10-11-20(27-18)26-17-8-4-15(21)5-9-17/h2-11,13H,12H2,1H3,(H,23,24)/b22-13+
InChIKeyCSFIMVNMULBVRH-LPYMAVHISA-N
MW416.96 g/mol
LogP5.25
Rot. Bonds7

About N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 126022213) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
PubChem CID126022213
Molecular FormulaC20H17ClN2O2S2
Molecular Weight416.96 g/mol
Exact Mass416.04
IUPAC NameN-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H17ClN2O2S2/c1-25-16-6-2-14(3-7-16)12-19(24)23-22-13-18-10-11-20(27-18)26-17-8-4-15(21)5-9-17/h2-11,13H,12H2,1H3,(H,23,24)/b22-13+
InChIKeyCSFIMVNMULBVRH-LPYMAVHISA-N
XLogP5.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
2-(4-chlorophenyl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6300942
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methylsulfanylphenyl)acetamide
CID 139082262
2-(4-chlorophenyl)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 51061462
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 968721
N-[(E)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126193694
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 7339025
2-(4-methoxyphenyl)-N-[(E)-(1-methylpyrrol-3-yl)methylideneamino]acetamide
CID 50853612
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
2-(4-chlorophenyl)-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]acetamide
CID 35397747
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6866111
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 126022213) is N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is CSFIMVNMULBVRH-LPYMAVHISA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c1-25-16-6-2-14(3-7-16)12-19(24)23-22-13-18-10-11-20(27-18)26-17-8-4-15(21)5-9-17/h2-11,13H,12H2,1H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 416.96 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).