3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C15H9BrN4O3S — CID 9031663

IUPAC3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN4O3S/c16-11-6-5-9(7-13(11)20(22)23)8-17-19-14(21)10-3-1-2-4-12(10)18-15(19)24/h1-8H,(H,18,24)/b17-8-
InChIKeyADGLJKNDQWQZEG-IUXPMGMMSA-N
MW405.23 g/mol
LogP3.61
Rot. Bonds3

About 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031663) has the molecular formula C15H9BrN4O3S and a molecular weight of 405.23 g/mol. Its IUPAC name is 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031663
Molecular FormulaC15H9BrN4O3S
Molecular Weight405.23 g/mol
Exact Mass403.96
IUPAC Name3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN4O3S/c16-11-6-5-9(7-13(11)20(22)23)8-17-19-14(21)10-3-1-2-4-12(10)18-15(19)24/h1-8H,(H,18,24)/b17-8-
InChIKeyADGLJKNDQWQZEG-IUXPMGMMSA-N
XLogP3.61
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
CID 9031584
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126366797
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135716703
3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031952
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031663) is 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ADGLJKNDQWQZEG-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H9BrN4O3S/c16-11-6-5-9(7-13(11)20(22)23)8-17-19-14(21)10-3-1-2-4-12(10)18-15(19)24/h1-8H,(H,18,24)/b17-8-.
What are the key properties of 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 405.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).