3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one

C17H11BrN4O2S — CID 135457495

IUPAC3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C17H11BrN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23)
InChIKeyQYDACZKZGAMPTJ-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.09
Rot. Bonds2

About 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one

3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one (PubChem CID 135457495) has the molecular formula C17H11BrN4O2S and a molecular weight of 415.27 g/mol. Its IUPAC name is 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
PubChem CID135457495
Molecular FormulaC17H11BrN4O2S
Molecular Weight415.27 g/mol
Exact Mass413.98
IUPAC Name3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C17H11BrN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23)
InChIKeyQYDACZKZGAMPTJ-UHFFFAOYSA-N
XLogP3.09
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-3-methyl-4(3H)-quinazolinone
CID 2941849
8-Bromo-6-methoxyiminoindolo[2,1-b]quinazolin-12-one
CID 73348272
6-[5-bromo-2-[[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135433331
3-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)amino]-2-phenyl-4(3H)-quinazolinone
CID 135481585
(2E)-2-[(5-bromo-2-oxoindol-3-yl)methylidene]-3-(3-methylphenyl)-1H-quinazolin-4-one
CID 135451289
3-[(Z)-[5-bromo-1-(dimethylaminomethyl)-2-oxo-indolin-3-ylidene]amino]-2-methylsulfanyl-quinazolin-4-one
CID 9574892
3-[(Z)-[5-bromo-2-oxo-1-(1-piperidylmethyl)indolin-3-ylidene]amino]-2-methylsulfanyl-quinazolin-4-one
CID 9574893
3-[(Z)-[5-bromo-1-(morpholinomethyl)-2-oxo-indolin-3-ylidene]amino]-2-methylsulfanyl-quinazolin-4-one
CID 9574894
2-methylsulfanyl-3-[(Z)-(2-oxoindolin-3-ylidene)amino]quinazolin-4-one
CID 135436145
3-[(Z)-(5-chloro-2-oxo-indolin-3-ylidene)amino]-2-methylsulfanyl-quinazolin-4-one
CID 135501670
(3Z)-5-bromo-3-[(4-hydroxyquinazolin-2-yl)methylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
CID 135559005
2-methyl-3-{[(3E)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]amino}quinazolin-4(3H)-one
CID 135493740

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one (CID 135457495) is 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one is CSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The InChIKey is QYDACZKZGAMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23).
What are the key properties of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one has a molecular weight of 415.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 135457495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).