N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C18H15BrN4O3S — CID 135615878

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrN4O3S/c1-10(16(25)23-20-9-11-8-12(19)6-7-15(11)24)27-18-21-14-5-3-2-4-13(14)17(26)22-18/h2-10,24H,1H3,(H,23,25)(H,21,22,26)/b20-9+
InChIKeyFPQGWPZNLIHPDQ-AWQFTUOYSA-N
MW447.31 g/mol
LogP3.02
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 135615878) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID135615878
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrN4O3S/c1-10(16(25)23-20-9-11-8-12(19)6-7-15(11)24)27-18-21-14-5-3-2-4-13(14)17(26)22-18/h2-10,24H,1H3,(H,23,25)(H,21,22,26)/b20-9+
InChIKeyFPQGWPZNLIHPDQ-AWQFTUOYSA-N
XLogP3.02
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
CID 89308108
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
N-cyclopentyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686082
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135677011
N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650876
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135514039
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 135615878) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is CC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is FPQGWPZNLIHPDQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-10(16(25)23-20-9-11-8-12(19)6-7-15(11)24)27-18-21-14-5-3-2-4-13(14)17(26)22-18/h2-10,24H,1H3,(H,23,25)(H,21,22,26)/b20-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 447.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).