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'}

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Related Compounds

N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205
N-[(E)-benzylideneamino]-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 15576724
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
CID 135449642
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135410559

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).