2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide

C22H19ClN2OS — CID 6871697

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H19ClN2OS/c23-19-10-4-15(5-11-19)13-27-14-21(26)25-24-12-18-9-8-17-7-6-16-2-1-3-20(18)22(16)17/h1-5,8-12H,6-7,13-14H2,(H,25,26)/b24-12+
InChIKeyNGYXOPNYNRTWBU-WYMPLXKRSA-N
MW394.93 g/mol
LogP4.98
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide (PubChem CID 6871697) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
PubChem CID6871697
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H19ClN2OS/c23-19-10-4-15(5-11-19)13-27-14-21(26)25-24-12-18-9-8-17-7-6-16-2-1-3-20(18)22(16)17/h1-5,8-12H,6-7,13-14H2,(H,25,26)/b24-12+
InChIKeyNGYXOPNYNRTWBU-WYMPLXKRSA-N
XLogP4.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide
CID 171981441
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 126034470
2-benzylsulfanyl-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 800367
2-[(3-bromophenyl)methylsulfanyl]-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 2261299
4-chloro-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-1-methylpyrazole-3-carboxamide
CID 5411858
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
N-[(3-chlorophenyl)methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 3639982
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126002124
2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153891
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide (CID 6871697) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide is O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The InChIKey is NGYXOPNYNRTWBU-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c23-19-10-4-15(5-11-19)13-27-14-21(26)25-24-12-18-9-8-17-7-6-16-2-1-3-20(18)22(16)17/h1-5,8-12H,6-7,13-14H2,(H,25,26)/b24-12+.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide has a molecular weight of 394.93 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 6871697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).