N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C17H14N4O2S — CID 135439186

IUPACN-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)NN=Cc1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15(21-18-10-12-6-2-1-3-7-12)11-24-17-19-14-9-5-4-8-13(14)16(23)20-17/h1-10H,11H2,(H,21,22)(H,19,20,23)
InChIKeyLWRCGTJJXUQDBL-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.17
Rot. Bonds5

About N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135439186) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135439186
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)NN=Cc1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15(21-18-10-12-6-2-1-3-7-12)11-24-17-19-14-9-5-4-8-13(14)16(23)20-17/h1-10H,11H2,(H,21,22)(H,19,20,23)
InChIKeyLWRCGTJJXUQDBL-UHFFFAOYSA-N
XLogP2.17
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
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'}

Analyze N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135439186) is N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c(=O)[nH]1)NN=Cc1ccccc1.
What is the InChIKey of N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is LWRCGTJJXUQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-15(21-18-10-12-6-2-1-3-7-12)11-24-17-19-14-9-5-4-8-13(14)16(23)20-17/h1-10H,11H2,(H,21,22)(H,19,20,23).
What are the key properties of N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 338.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135439186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).