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

C18H18ClN3O5S — CID 136874830

IUPAC2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H18ClN3O5S/c1-3-27-15-7-11(6-14(18(15)24)22(25)26)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-2/h4-8,10,24H,3,9H2,1-2H3,(H,21,23)/b20-10-
InChIKeyFJPKFTHYNHMQNJ-JMIUGGIZSA-N
MW423.88 g/mol
LogP3.77
Rot. Bonds8

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

2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 136874830) 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-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID136874830
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H18ClN3O5S/c1-3-27-15-7-11(6-14(18(15)24)22(25)26)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-2/h4-8,10,24H,3,9H2,1-2H3,(H,21,23)/b20-10-
InChIKeyFJPKFTHYNHMQNJ-JMIUGGIZSA-N
XLogP3.77
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
2-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
CID 110525349
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 110525209
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874809
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136874791

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 136874830) is 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is FJPKFTHYNHMQNJ-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-3-27-15-7-11(6-14(18(15)24)22(25)26)10-20-21-17(23)9-12-8-13(19)4-5-16(12)28-2/h4-8,10,24H,3,9H2,1-2H3,(H,21,23)/b20-10-.
What are the key properties of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 423.88 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 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-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136874830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).