methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate

C17H15ClN2O3S — CID 1153879

IUPACmethyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-17(22)13-4-2-12(3-5-13)10-19-20-16(21)11-24-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21)
InChIKeyVJLQHYLLIOFCTP-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 1153879) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
PubChem CID1153879
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Namemethyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-17(22)13-4-2-12(3-5-13)10-19-20-16(21)11-24-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21)
InChIKeyVJLQHYLLIOFCTP-UHFFFAOYSA-N
XLogP3.37
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5139439
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]acetamide
CID 126225088
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
CID 126070082
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (CID 1153879) is methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is VJLQHYLLIOFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-23-17(22)13-4-2-12(3-5-13)10-19-20-16(21)11-24-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 362.84 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 1153879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).