2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide

C16H13Cl3N2OS — CID 6876635

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2OS/c17-13-4-1-11(2-5-13)9-23-10-16(22)21-20-8-12-3-6-14(18)7-15(12)19/h1-8H,9-10H2,(H,21,22)/b20-8+
InChIKeyWOCNLONJMPWQRO-DNTJNYDQSA-N
MW387.72 g/mol
LogP5.03
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide (PubChem CID 6876635) has the molecular formula C16H13Cl3N2OS and a molecular weight of 387.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide
PubChem CID6876635
Molecular FormulaC16H13Cl3N2OS
Molecular Weight387.72 g/mol
Exact Mass385.98
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2OS/c17-13-4-1-11(2-5-13)9-23-10-16(22)21-20-8-12-3-6-14(18)7-15(12)19/h1-8H,9-10H2,(H,21,22)/b20-8+
InChIKeyWOCNLONJMPWQRO-DNTJNYDQSA-N
XLogP5.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.72
LogP ≤ 55.03
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-Chloro-benzylsulfanyl)-acetic acid (2,6-dichloro-benzylidene)-hydrazide
CID 9590479
2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N'-[(E)-(2,4-dichlorophenyl)methylidene]acetohydrazide
CID 6865062
(4-Chloro-benzylsulfanyl)-acetic acid (4-methyl-benzylidene)-hydrazide
CID 9580169
N-[(3-chlorophenyl)methylideneamino]-3-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanamide
CID 242566
N-[(3-chlorophenyl)methylideneamino]-2-[1-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 245150
2-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-N'-[(E)-(2,6-dichlorophenyl)methylidene]acetohydrazide
CID 6863792
2-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-N'-[(E)-(2,4-dichlorophenyl)methylidene]acetohydrazide
CID 6864881
2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N'-[(E)-(2,6-dichlorophenyl)methylidene]acetohydrazide
CID 6865054
2-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-N'-[(E)-(2-chlorophenyl)methylidene]acetohydrazide
CID 6865723
N'-benzylidene-2-[(4-chlorobenzyl)sulfanyl]acetohydrazide
CID 6877552
Acetic acid, (2,4-dichlorobenzylidene)hydrazide
CID 9578577
Isobutyric acid, (2,4-dichlorobenzylidene)hydrazide
CID 9578578

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide (CID 6876635) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide is O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide?
The InChIKey is WOCNLONJMPWQRO-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13Cl3N2OS/c17-13-4-1-11(2-5-13)9-23-10-16(22)21-20-8-12-3-6-14(18)7-15(12)19/h1-8H,9-10H2,(H,21,22)/b20-8+.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide has a molecular weight of 387.72 g/mol, XLogP of 5.03, 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)-(2,4-dichlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6876635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).