methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate

C15H15ClN2O3S — CID 143442897

IUPACmethyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC=S(N)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-21-15(19)11-2-6-13(7-3-11)18-10-22(17,20)14-8-4-12(16)5-9-14/h2-10,18H,1H3,(H2,17,20)
InChIKeyIEHOYRVVBRIRHE-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate

methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate (PubChem CID 143442897) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate
PubChem CID143442897
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Namemethyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC=S(N)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-21-15(19)11-2-6-13(7-3-11)18-10-22(17,20)14-8-4-12(16)5-9-14/h2-10,18H,1H3,(H2,17,20)
InChIKeyIEHOYRVVBRIRHE-UHFFFAOYSA-N
XLogP2.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate?
The IUPAC name of methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate (CID 143442897) is methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate?
The canonical SMILES for methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate is COC(=O)c1ccc(NC=S(N)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate?
The InChIKey is IEHOYRVVBRIRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-21-15(19)11-2-6-13(7-3-11)18-10-22(17,20)14-8-4-12(16)5-9-14/h2-10,18H,1H3,(H2,17,20).
What are the key properties of methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate?
methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate has a molecular weight of 338.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate is sourced from PubChem (CID 143442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).