6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H7Cl3N2OS — CID 11501326

IUPAC6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2[nH]c(=S)n1-c1ccccc1Cl
InChIInChI=1S/C14H7Cl3N2OS/c15-7-5-8-12(10(17)6-7)18-14(21)19(13(8)20)11-4-2-1-3-9(11)16/h1-6H,(H,18,21)
InChIKeyVUUCCJNGZAJIAR-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.01
Rot. Bonds1

About 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 11501326) has the molecular formula C14H7Cl3N2OS and a molecular weight of 357.65 g/mol. Its IUPAC name is 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID11501326
Molecular FormulaC14H7Cl3N2OS
Molecular Weight357.65 g/mol
Exact Mass355.93
IUPAC Name6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2[nH]c(=S)n1-c1ccccc1Cl
InChIInChI=1S/C14H7Cl3N2OS/c15-7-5-8-12(10(17)6-7)18-14(21)19(13(8)20)11-4-2-1-3-9(11)16/h1-6H,(H,18,21)
InChIKeyVUUCCJNGZAJIAR-UHFFFAOYSA-N
XLogP5.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
8-chloro-3-(2-chlorophenyl)-1H-quinazoline-2,4-dione
CID 117261960
6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771645
6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775290
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4771653
3-(2,4-dichlorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396148
6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4829978
3-(2-chlorophenyl)-8-methoxy-1H-quinazoline-2,4-dione
CID 117261970
6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589056
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 11501326) is 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2[nH]c(=S)n1-c1ccccc1Cl.
What is the InChIKey of 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VUUCCJNGZAJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N2OS/c15-7-5-8-12(10(17)6-7)18-14(21)19(13(8)20)11-4-2-1-3-9(11)16/h1-6H,(H,18,21).
What are the key properties of 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 357.65 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 11501326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).