[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate

C14H13N3O2S — CID 8795681

IUPAC[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O/N=C(/N)c1ccncc1
InChIInChI=1S/C14H13N3O2S/c1-20-12-5-3-2-4-11(12)14(18)19-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17)
InChIKeyGGOLSRYBEGAEGW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.28
Rot. Bonds4

About [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate

[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate (PubChem CID 8795681) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
PubChem CID8795681
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O/N=C(/N)c1ccncc1
InChIInChI=1S/C14H13N3O2S/c1-20-12-5-3-2-4-11(12)14(18)19-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17)
InChIKeyGGOLSRYBEGAEGW-UHFFFAOYSA-N
XLogP2.28
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.28
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
[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
CID 2273282
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795644
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
CID 8795841
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
CID 175558026

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate?
The IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate (CID 8795681) is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate?
The canonical SMILES for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)O/N=C(/N)c1ccncc1.
What is the InChIKey of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate?
The InChIKey is GGOLSRYBEGAEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-20-12-5-3-2-4-11(12)14(18)19-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17).
What are the key properties of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate?
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate has a molecular weight of 287.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8795681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).