3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one

C16H10N4OS2 — CID 135017548

IUPAC3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-15(22)20(14)16-19-18-13(23-16)10-6-2-1-3-7-10/h1-9H,(H,17,22)
InChIKeyDAGUHBRBKKWXJH-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.57
Rot. Bonds2

About 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 135017548) has the molecular formula C16H10N4OS2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID135017548
Molecular FormulaC16H10N4OS2
Molecular Weight338.42 g/mol
Exact Mass338.03
IUPAC Name3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-15(22)20(14)16-19-18-13(23-16)10-6-2-1-3-7-10/h1-9H,(H,17,22)
InChIKeyDAGUHBRBKKWXJH-UHFFFAOYSA-N
XLogP3.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
5-(5-phenyl-1,3,4-thiadiazol-2-yl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione
CID 135017549
3-(5-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3332007
3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775218
3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 23768763
2-[(E)-2-(3-chlorophenyl)ethenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)quinazolin-4-one
CID 25111803
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 5241787
3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60706801
3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775290
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 135017548) is 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DAGUHBRBKKWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-15(22)20(14)16-19-18-13(23-16)10-6-2-1-3-7-10/h1-9H,(H,17,22).
What are the key properties of 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 338.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 135017548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).