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

C23H16BrFN4O2S — CID 4508627

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1cccc(F)c1
InChIInChI=1S/C23H16BrFN4O2S/c24-16-8-10-18(11-9-16)29-22(31)19-6-1-2-7-20(19)27-23(29)32-14-21(30)28-26-13-15-4-3-5-17(25)12-15/h1-13H,14H2,(H,28,30)
InChIKeyISYZILFTGGDERV-UHFFFAOYSA-N
MW511.38 g/mol
LogP4.53
Rot. Bonds6

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

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide (PubChem CID 4508627) has the molecular formula C23H16BrFN4O2S and a molecular weight of 511.38 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide
PubChem CID4508627
Molecular FormulaC23H16BrFN4O2S
Molecular Weight511.38 g/mol
Exact Mass510.02
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1cccc(F)c1
InChIInChI=1S/C23H16BrFN4O2S/c24-16-8-10-18(11-9-16)29-22(31)19-6-1-2-7-20(19)27-23(29)32-14-21(30)28-26-13-15-4-3-5-17(25)12-15/h1-13H,14H2,(H,28,30)
InChIKeyISYZILFTGGDERV-UHFFFAOYSA-N
XLogP4.53
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-bromo-N-(2-{[2-(4-fluorobenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 5339184
N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6870853
2-{[3-(4-bromophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]acetohydrazide
CID 6873297
N'-[(1E,2E)-3-(2-nitrophenyl)prop-2-en-1-ylidene]-2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetohydrazide
CID 6885022
2-{[3-(4-bromophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-[4-(dimethylamino)phenyl]acetamide
CID 1285035
N'-[(E)-(4-bromophenyl)methylidene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6880201
2-(4-bromoanilino)-N-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 164620665
2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
CID 177638344
N-(4-bromophenyl)-2-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 1319706
2-(3-benzyl-6-iodo-4-oxoquinazolin-2-yl)sulfanyl-N-(4-bromophenyl)acetamide
CID 402023
N-(4-BR-PH)-2-((3-(4-ME-Phenyl)-4-oxo-3,4-dihydro-2-quinazolinyl)thio)acetamide
CID 1543096
N-[4-(acetylamino)phenyl]-2-{[3-(4-bromophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1543103

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide (CID 4508627) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1cccc(F)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide?
The InChIKey is ISYZILFTGGDERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O2S/c24-16-8-10-18(11-9-16)29-22(31)19-6-1-2-7-20(19)27-23(29)32-14-21(30)28-26-13-15-4-3-5-17(25)12-15/h1-13H,14H2,(H,28,30).
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide has a molecular weight of 511.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4508627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).