N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide

C16H15ClN2OS — CID 6877552

IUPACN-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H15ClN2OS/c17-15-8-6-14(7-9-15)11-21-12-16(20)19-18-10-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)/b18-10+
InChIKeyZDDIGUNHJJTTEZ-VCHYOVAHSA-N
MW318.83 g/mol
LogP3.72
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide

N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 6877552) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
PubChem CID6877552
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H15ClN2OS/c17-15-8-6-14(7-9-15)11-21-12-16(20)19-18-10-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)/b18-10+
InChIKeyZDDIGUNHJJTTEZ-VCHYOVAHSA-N
XLogP3.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.72
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
N-(benzylideneamino)-3-[3-(2-benzylidenehydrazinyl)-3-oxopropyl]sulfanylpropanamide
CID 228427
2-[(4-chlorobenzyl)sulfanyl]-N'-cyclopentylideneacetohydrazide
CID 1237479
2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N'-[(E)-(2,4-dichlorophenyl)methylidene]acetohydrazide
CID 6865062
2-[(4-chlorobenzyl)sulfanyl]-N'-[(3-methyl-2-thienyl)methylene]acetohydrazide
CID 6876501
2-[(4-chlorobenzyl)sulfanyl]-N'-(2,4-dichlorobenzylidene)acetohydrazide
CID 6876635
(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-[(4-chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide
CID 809282
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (CID 6877552) is N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is ZDDIGUNHJJTTEZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-15-8-6-14(7-9-15)11-21-12-16(20)19-18-10-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 318.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 6877552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).