N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H19BrN4O2S — CID 5019256

IUPACN-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-12-19(13-7-16)29-23(31)20-4-2-3-5-21(20)27-24(29)32-15-22(30)28-26-14-17-8-10-18(25)11-9-17/h2-14H,15H2,1H3,(H,28,30)
InChIKeyPQJCUZIJAAEOMH-UHFFFAOYSA-N
MW507.41 g/mol
LogP4.70
Rot. Bonds6

About N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5019256) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5019256
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-12-19(13-7-16)29-23(31)20-4-2-3-5-21(20)27-24(29)32-15-22(30)28-26-14-17-8-10-18(25)11-9-17/h2-14H,15H2,1H3,(H,28,30)
InChIKeyPQJCUZIJAAEOMH-UHFFFAOYSA-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

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
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 N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5019256) is N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Br)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PQJCUZIJAAEOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-16-6-12-19(13-7-16)29-23(31)20-4-2-3-5-21(20)27-24(29)32-15-22(30)28-26-14-17-8-10-18(25)11-9-17/h2-14H,15H2,1H3,(H,28,30).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide 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 N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5019256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).