2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide

C18H18ClN3O5S — CID 110525339

IUPAC2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H18ClN3O5S/c1-26-15-7-11(6-14(22(24)25)18(15)27-2)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-3/h4-8,10H,9H2,1-3H3,(H,21,23)/b20-10-
InChIKeyDMNNXJALDIAKLC-JMIUGGIZSA-N
MW423.88 g/mol
LogP3.68
Rot. Bonds8

About 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide

2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 110525339) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID110525339
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H18ClN3O5S/c1-26-15-7-11(6-14(22(24)25)18(15)27-2)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-3/h4-8,10H,9H2,1-3H3,(H,21,23)/b20-10-
InChIKeyDMNNXJALDIAKLC-JMIUGGIZSA-N
XLogP3.68
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 110525209
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110525371
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136874791
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 110525431
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 110525442
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
CID 110525349
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]acetamide
CID 110525403

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide (CID 110525339) is 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is DMNNXJALDIAKLC-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-26-15-7-11(6-14(22(24)25)18(15)27-2)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-3/h4-8,10H,9H2,1-3H3,(H,21,23)/b20-10-.
What are the key properties of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 423.88 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 110525339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).