2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide

C23H17BrN4O3S — CID 1391684

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1ccc(O)cc1
InChIInChI=1S/C23H17BrN4O3S/c24-16-7-9-17(10-8-16)28-22(31)19-3-1-2-4-20(19)26-23(28)32-14-21(30)27-25-13-15-5-11-18(29)12-6-15/h1-13,29H,14H2,(H,27,30)
InChIKeyNTTSGHJRWBLUJT-UHFFFAOYSA-N
MW509.39 g/mol
LogP4.10
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 1391684) has the molecular formula C23H17BrN4O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID1391684
Molecular FormulaC23H17BrN4O3S
Molecular Weight509.39 g/mol
Exact Mass508.02
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1ccc(O)cc1
InChIInChI=1S/C23H17BrN4O3S/c24-16-7-9-17(10-8-16)28-22(31)19-3-1-2-4-20(19)26-23(28)32-14-21(30)27-25-13-15-5-11-18(29)12-6-15/h1-13,29H,14H2,(H,27,30)
InChIKeyNTTSGHJRWBLUJT-UHFFFAOYSA-N
XLogP4.10
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N'-[(E)-(3-hydroxyphenyl)methylidene]-2-{[3-(2-methylprop-2-en-1-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6870854
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981170
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981178
(E)-N'-(4-hydroxybenzylidene)-2-((3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)thio)acetohydrazide
CID 135651189
6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135404147
N-[(E)-(2-hydroxyphenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 135491383
N-[(E)-(5-bromo-2-hydroxy-phenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 135491384
N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1845279
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4507804
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide
CID 4508627

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide (CID 1391684) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is NTTSGHJRWBLUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O3S/c24-16-7-9-17(10-8-16)28-22(31)19-3-1-2-4-20(19)26-23(28)32-14-21(30)27-25-13-15-5-11-18(29)12-6-15/h1-13,29H,14H2,(H,27,30).
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 509.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).