6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one

C24H14Br2N4O2S — CID 10940875

IUPAC6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2[nH]c(=S)n1-c1ccc(/N=N/Oc2cccc3ccccc23)cc1
InChIInChI=1S/C24H14Br2N4O2S/c25-15-12-19-22(20(26)13-15)27-24(33)30(23(19)31)17-10-8-16(9-11-17)28-29-32-21-7-3-5-14-4-1-2-6-18(14)21/h1-13H,(H,27,33)/b29-28+
InChIKeyOALTUJSPFQQDEY-ZQHSETAFSA-N
MW582.28 g/mol
LogP7.80
Rot. Bonds4

About 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one

6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 10940875) has the molecular formula C24H14Br2N4O2S and a molecular weight of 582.28 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID10940875
Molecular FormulaC24H14Br2N4O2S
Molecular Weight582.28 g/mol
Exact Mass579.92
IUPAC Name6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2[nH]c(=S)n1-c1ccc(/N=N/Oc2cccc3ccccc23)cc1
InChIInChI=1S/C24H14Br2N4O2S/c25-15-12-19-22(20(26)13-15)27-24(33)30(23(19)31)17-10-8-16(9-11-17)28-29-32-21-7-3-5-14-4-1-2-6-18(14)21/h1-13H,(H,27,33)/b29-28+
InChIKeyOALTUJSPFQQDEY-ZQHSETAFSA-N
XLogP7.80
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.28
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
6,8-dibromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 115571521
(E)-dinaphthalen-1-yloxydiazene
CID 67562548
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
3-(4-bromophenyl)imino-2-naphthalen-2-yl-2-benzazepin-1-one
CID 23959003
8-bromo-3-phenyl-1H-quinazoline-2,4-dione
CID 117261927
8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588993
3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 22108087
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
3-amino-2-(4-bromophenyl)isoquinolin-1-one
CID 43341002
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
3-(4-bromo-3-chlorophenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107613887

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 10940875) is 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Br)cc(Br)c2[nH]c(=S)n1-c1ccc(/N=N/Oc2cccc3ccccc23)cc1.
What is the InChIKey of 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OALTUJSPFQQDEY-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H14Br2N4O2S/c25-15-12-19-22(20(26)13-15)27-24(33)30(23(19)31)17-10-8-16(9-11-17)28-29-32-21-7-3-5-14-4-1-2-6-18(14)21/h1-13H,(H,27,33)/b29-28+.
What are the key properties of 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 582.28 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[4-(naphthalen-1-yloxydiazenyl)phenyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 10940875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).