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

C16H10N4OS2 — CID 3000610

IUPAC2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1-c1n[nH]c(=S)s1
InChIInChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-13(10-6-2-1-3-7-10)20(14)15-18-19-16(22)23-15/h1-9H,(H,19,22)
InChIKeyNYEYSNDLIAWAFM-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.57
Rot. Bonds2

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

2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one (PubChem CID 3000610) has the molecular formula C16H10N4OS2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
PubChem CID3000610
Molecular FormulaC16H10N4OS2
Molecular Weight338.42 g/mol
Exact Mass338.03
IUPAC Name2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1-c1n[nH]c(=S)s1
InChIInChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-13(10-6-2-1-3-7-10)20(14)15-18-19-16(22)23-15/h1-9H,(H,19,22)
InChIKeyNYEYSNDLIAWAFM-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-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
2-(4-phenylphenyl)-3-pyridin-4-ylquinazolin-4-one
CID 1047183
3-(2-chloro-3-pyridinyl)-2-phenylquinazolin-4-one
CID 134092940
3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one
CID 71427723
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247655
2-phenyl-3-quinolin-5-ylquinazolin-4-one
CID 12722024
2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one
CID 121247434
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
3-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinazolin-4-one
CID 121247662
2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one
CID 11198467
2-[3,5-bis(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one
CID 157300729

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one (CID 3000610) is 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1-c1n[nH]c(=S)s1.
What is the InChIKey of 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one?
The InChIKey is NYEYSNDLIAWAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4OS2/c21-14-11-8-4-5-9-12(11)17-13(10-6-2-1-3-7-10)20(14)15-18-19-16(22)23-15/h1-9H,(H,19,22).
What are the key properties of 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one?
2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)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 2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 3000610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).