2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

C19H21ClN2O4S — CID 136874791

IUPAC2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCCSc1ccc(Cl)cc1CC(=O)N/N=C\c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H21ClN2O4S/c1-4-27-17-6-5-14(20)9-13(17)10-18(23)22-21-11-12-7-15(25-2)19(24)16(8-12)26-3/h5-9,11,24H,4,10H2,1-3H3,(H,22,23)/b21-11-
InChIKeyCKCQXLMKDVJQEB-NHDPSOOVSA-N
MW408.91 g/mol
LogP3.87
Rot. Bonds8

About 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 136874791) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID136874791
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCCSc1ccc(Cl)cc1CC(=O)N/N=C\c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H21ClN2O4S/c1-4-27-17-6-5-14(20)9-13(17)10-18(23)22-21-11-12-7-15(25-2)19(24)16(8-12)26-3/h5-9,11,24H,4,10H2,1-3H3,(H,22,23)/b21-11-
InChIKeyCKCQXLMKDVJQEB-NHDPSOOVSA-N
XLogP3.87
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874809
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 110525209
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-ethylsulfanylphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 110525171
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110525339
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110525371
N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
CID 110525229
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 110525257

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 136874791) is 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is CCSc1ccc(Cl)cc1CC(=O)N/N=C\c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is CKCQXLMKDVJQEB-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-27-17-6-5-14(20)9-13(17)10-18(23)22-21-11-12-7-15(25-2)19(24)16(8-12)26-3/h5-9,11,24H,4,10H2,1-3H3,(H,22,23)/b21-11-.
What are the key properties of 2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 408.91 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 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-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136874791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).