[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate

C23H22N2O2S — CID 12939369

IUPAC[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate
SMILESCC(C)(C)Sc1ccccc1/C(=N/OC(=O)c1ccccc1)c1ccccn1
InChIInChI=1S/C23H22N2O2S/c1-23(2,3)28-20-15-8-7-13-18(20)21(19-14-9-10-16-24-19)25-27-22(26)17-11-5-4-6-12-17/h4-16H,1-3H3/b25-21-
InChIKeyUWGXAHFSKSBQCU-DAFNUICNSA-N
MW390.51 g/mol
LogP5.58
Rot. Bonds5

About [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate

[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate (PubChem CID 12939369) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate
PubChem CID12939369
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate
SMILESCC(C)(C)Sc1ccccc1/C(=N/OC(=O)c1ccccc1)c1ccccn1
InChIInChI=1S/C23H22N2O2S/c1-23(2,3)28-20-15-8-7-13-18(20)21(19-14-9-10-16-24-19)25-27-22(26)17-11-5-4-6-12-17/h4-16H,1-3H3/b25-21-
InChIKeyUWGXAHFSKSBQCU-DAFNUICNSA-N
XLogP5.58
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate?
The IUPAC name of [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate (CID 12939369) is [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate is CC(C)(C)Sc1ccccc1/C(=N/OC(=O)c1ccccc1)c1ccccn1.
What is the InChIKey of [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate?
The InChIKey is UWGXAHFSKSBQCU-DAFNUICNSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-23(2,3)28-20-15-8-7-13-18(20)21(19-14-9-10-16-24-19)25-27-22(26)17-11-5-4-6-12-17/h4-16H,1-3H3/b25-21-.
What are the key properties of [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate?
[(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate has a molecular weight of 390.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2-tert-butylsulfanylphenyl)-pyridin-2-ylmethylidene]amino] benzoate is sourced from PubChem (CID 12939369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).