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

C24H19BrN4O2S — CID 6880201

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b26-14+
InChIKeyGUFVQENZSGHOHZ-VULFUBBASA-N
MW507.41 g/mol
LogP4.70
Rot. Bonds6

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

N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6880201) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6880201
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b26-14+
InChIKeyGUFVQENZSGHOHZ-VULFUBBASA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6880201) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GUFVQENZSGHOHZ-VULFUBBASA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b26-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-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-[(E)-(4-bromophenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6880201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).