3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide

C17H16ClN3O4S — CID 8022981

IUPAC3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-25-16-7-4-14(21(23)24)10-12(16)11-19-20-17(22)8-9-26-15-5-2-13(18)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)/b19-11-
InChIKeyQMKWKUCCZPKOLX-ODLFYWEKSA-N
MW393.85 g/mol
LogP3.89
Rot. Bonds8

About 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide

3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 8022981) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID8022981
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-25-16-7-4-14(21(23)24)10-12(16)11-19-20-17(22)8-9-26-15-5-2-13(18)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)/b19-11-
InChIKeyQMKWKUCCZPKOLX-ODLFYWEKSA-N
XLogP3.89
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.89
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

N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126126416
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
5-chloro-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 4134120
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 8022981) is 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide is COc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is QMKWKUCCZPKOLX-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-25-16-7-4-14(21(23)24)10-12(16)11-19-20-17(22)8-9-26-15-5-2-13(18)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)/b19-11-.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 393.85 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 8022981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).