2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

C18H18ClN3O4S — CID 110525209

IUPAC2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCCSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4S/c1-3-27-17-7-5-14(19)9-13(17)10-18(23)21-20-11-12-4-6-16(26-2)15(8-12)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11-
InChIKeyUOVNZONZMXAWPU-JAIQZWGSSA-N
MW407.88 g/mol
LogP4.06
Rot. Bonds8

About 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 110525209) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID110525209
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCCSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4S/c1-3-27-17-7-5-14(19)9-13(17)10-18(23)21-20-11-12-4-6-16(26-2)15(8-12)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11-
InChIKeyUOVNZONZMXAWPU-JAIQZWGSSA-N
XLogP4.06
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110525339
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136874791
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
4-chloro-N-[2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6062749
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874809
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
CID 110525151
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 110525270
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
2-(3-chlorophenoxy)-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 19165680
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 110525171
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (CID 110525209) is 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is CCSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UOVNZONZMXAWPU-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-3-27-17-7-5-14(19)9-13(17)10-18(23)21-20-11-12-4-6-16(26-2)15(8-12)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11-.
What are the key properties of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 407.88 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 110525209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).