2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

C24H23ClN4O3S — CID 16553739

IUPAC2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-31-22-13-18(15-27-29-24(33)26-14-17-7-3-2-4-8-17)11-12-21(22)32-16-23(30)28-20-10-6-5-9-19(20)25/h2-13,15H,14,16H2,1H3,(H,28,30)(H2,26,29,33)/b27-15+
InChIKeyIKORJSUSTYGHRE-JFLMPSFJSA-N
MW482.99 g/mol
LogP4.36
Rot. Bonds9

About 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 16553739) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
PubChem CID16553739
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-31-22-13-18(15-27-29-24(33)26-14-17-7-3-2-4-8-17)11-12-21(22)32-16-23(30)28-20-10-6-5-9-19(20)25/h2-13,15H,14,16H2,1H3,(H,28,30)(H2,26,29,33)/b27-15+
InChIKeyIKORJSUSTYGHRE-JFLMPSFJSA-N
XLogP4.36
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126181925
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126177562
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126027680
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126163320
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 110341281
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (CID 16553739) is 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The InChIKey is IKORJSUSTYGHRE-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-31-22-13-18(15-27-29-24(33)26-14-17-7-3-2-4-8-17)11-12-21(22)32-16-23(30)28-20-10-6-5-9-19(20)25/h2-13,15H,14,16H2,1H3,(H,28,30)(H2,26,29,33)/b27-15+.
What are the key properties of 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?
2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 482.99 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 16553739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).