2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one

C12H9N3OS2 — CID 54964597

IUPAC2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1nccs1
InChIInChI=1S/C12H9N3OS2/c16-11-8-3-1-2-4-9(8)14-12(17)15(11)7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)
InChIKeyKGOOTXSIHAFXQU-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.56
Rot. Bonds2

About 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one

2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one (PubChem CID 54964597) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one
PubChem CID54964597
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1nccs1
InChIInChI=1S/C12H9N3OS2/c16-11-8-3-1-2-4-9(8)14-12(17)15(11)7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)
InChIKeyKGOOTXSIHAFXQU-UHFFFAOYSA-N
XLogP2.56
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one (CID 54964597) is 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1nccs1.
What is the InChIKey of 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one?
The InChIKey is KGOOTXSIHAFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c16-11-8-3-1-2-4-9(8)14-12(17)15(11)7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17).
What are the key properties of 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one?
2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one has a molecular weight of 275.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54964597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).