N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18Br2N4O2S — CID 6133773

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18Br2N4O2S/c1-15(16-6-8-17(25)9-7-16)28-29-22(31)14-33-24-27-21-5-3-2-4-20(21)23(32)30(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H,29,31)/b28-15-
InChIKeyXFCJZZJEHCNWEE-MBTHVWNTSA-N
MW586.31 g/mol
LogP5.54
Rot. Bonds6

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6133773) has the molecular formula C24H18Br2N4O2S and a molecular weight of 586.31 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6133773
Molecular FormulaC24H18Br2N4O2S
Molecular Weight586.31 g/mol
Exact Mass583.95
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18Br2N4O2S/c1-15(16-6-8-17(25)9-7-16)28-29-22(31)14-33-24-27-21-5-3-2-4-20(21)23(32)30(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H,29,31)/b28-15-
InChIKeyXFCJZZJEHCNWEE-MBTHVWNTSA-N
XLogP5.54
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.31
LogP ≤ 55.54
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-(1-phenylethylideneamino)acetamide
CID 4508333
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3400105
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4508338
[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6078138
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1400610
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6133590
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133666

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6133773) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C/C(=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is XFCJZZJEHCNWEE-MBTHVWNTSA-N. The full InChI is InChI=1S/C24H18Br2N4O2S/c1-15(16-6-8-17(25)9-7-16)28-29-22(31)14-33-24-27-21-5-3-2-4-20(21)23(32)30(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H,29,31)/b28-15-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 586.31 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6133773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).