2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C19H18Cl2N2O2S — CID 126144862

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O2S/c1-2-9-25-15-6-3-5-14(10-15)11-22-23-19(24)13-26-12-16-17(20)7-4-8-18(16)21/h2-8,10-11H,1,9,12-13H2,(H,23,24)/b22-11-
InChIKeyDWBUJMKMPWYRPX-JJFYIABZSA-N
MW409.34 g/mol
LogP4.94
Rot. Bonds9

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126144862) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID126144862
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O2S/c1-2-9-25-15-6-3-5-14(10-15)11-22-23-19(24)13-26-12-16-17(20)7-4-8-18(16)21/h2-8,10-11H,1,9,12-13H2,(H,23,24)/b22-11-
InChIKeyDWBUJMKMPWYRPX-JJFYIABZSA-N
XLogP4.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5025244
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126120947
methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126127575
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126014004
2-morpholin-4-yl-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3110493
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 137130995
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126130888
N-(4-chlorophenyl)-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6002264
N-(4-chlorophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4068824
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126131430
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135904782

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126144862) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is DWBUJMKMPWYRPX-JJFYIABZSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c1-2-9-25-15-6-3-5-14(10-15)11-22-23-19(24)13-26-12-16-17(20)7-4-8-18(16)21/h2-8,10-11H,1,9,12-13H2,(H,23,24)/b22-11-.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 409.34 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126144862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).