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

C24H19BrN4O2S — CID 6133761

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-8-17(9-7-16)14-26-28-22(30)15-32-24-27-21-5-3-2-4-20(21)23(31)29(24)19-12-10-18(25)11-13-19/h2-14H,15H2,1H3,(H,28,30)/b26-14-
InChIKeyCTPFQXIQMYSGHL-WGARJPEWSA-N
MW507.41 g/mol
LogP4.70
Rot. Bonds6

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

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 6133761) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID6133761
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-8-17(9-7-16)14-26-28-22(30)15-32-24-27-21-5-3-2-4-20(21)23(31)29(24)19-12-10-18(25)11-13-19/h2-14H,15H2,1H3,(H,28,30)/b26-14-
InChIKeyCTPFQXIQMYSGHL-WGARJPEWSA-N
XLogP4.70
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.70
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

N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6865416
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129364
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133538
N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133666
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6133590
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4507971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (CID 6133761) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is CTPFQXIQMYSGHL-WGARJPEWSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-16-6-8-17(9-7-16)14-26-28-22(30)15-32-24-27-21-5-3-2-4-20(21)23(31)29(24)19-12-10-18(25)11-13-19/h2-14H,15H2,1H3,(H,28,30)/b26-14-.
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 507.41 g/mol, XLogP of 4.70, 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-[(Z)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6133761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).