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

C23H16Br2N4O2S — CID 6133538

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C23H16Br2N4O2S/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)/b26-13-
InChIKeyMQCCVAPZMQMDKF-ZMFRSBBQSA-N
MW572.28 g/mol
LogP5.15
Rot. Bonds6

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

N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6133538) has the molecular formula C23H16Br2N4O2S and a molecular weight of 572.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6133538
Molecular FormulaC23H16Br2N4O2S
Molecular Weight572.28 g/mol
Exact Mass569.94
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C23H16Br2N4O2S/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)/b26-13-
InChIKeyMQCCVAPZMQMDKF-ZMFRSBBQSA-N
XLogP5.15
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.28
LogP ≤ 55.15
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-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4507974
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
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
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135605898
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4508155
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6133593

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6133538) is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is MQCCVAPZMQMDKF-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H16Br2N4O2S/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)/b26-13-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 572.28 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6133538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).