[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate

C16H16N2O3S — CID 8795644

IUPAC[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCOc1cccc(/C(N)=N\OC(=O)c2ccccc2SC)c1
InChIInChI=1S/C16H16N2O3S/c1-20-12-7-5-6-11(10-12)15(17)18-21-16(19)13-8-3-4-9-14(13)22-2/h3-10H,1-2H3,(H2,17,18)
InChIKeyXFCONSKEXHQYKS-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.89
Rot. Bonds5

About [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate

[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate (PubChem CID 8795644) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
PubChem CID8795644
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCOc1cccc(/C(N)=N\OC(=O)c2ccccc2SC)c1
InChIInChI=1S/C16H16N2O3S/c1-20-12-7-5-6-11(10-12)15(17)18-21-16(19)13-8-3-4-9-14(13)22-2/h3-10H,1-2H3,(H2,17,18)
InChIKeyXFCONSKEXHQYKS-UHFFFAOYSA-N
XLogP2.89
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
2-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)ethanone
CID 79217516
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 24725827
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
The IUPAC name of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate (CID 8795644) is [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
The canonical SMILES for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate is COc1cccc(/C(N)=N\OC(=O)c2ccccc2SC)c1.
What is the InChIKey of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
The InChIKey is XFCONSKEXHQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-20-12-7-5-6-11(10-12)15(17)18-21-16(19)13-8-3-4-9-14(13)22-2/h3-10H,1-2H3,(H2,17,18).
What are the key properties of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate has a molecular weight of 316.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8795644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).