2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one

C12H10N4OS3 — CID 135856559

IUPAC2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one
SMILESCSc1nsc(C(S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C12H10N4OS3/c1-19-12-15-11(20-16-12)8(18)9-13-7-5-3-2-4-6(7)10(17)14-9/h2-5,8,18H,1H3,(H,13,14,17)
InChIKeyJEJCOFXFDVLLSC-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one

2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135856559) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135856559
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one
SMILESCSc1nsc(C(S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C12H10N4OS3/c1-19-12-15-11(20-16-12)8(18)9-13-7-5-3-2-4-6(7)10(17)14-9/h2-5,8,18H,1H3,(H,13,14,17)
InChIKeyJEJCOFXFDVLLSC-UHFFFAOYSA-N
XLogP2.52
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one (CID 135856559) is 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one is CSc1nsc(C(S)c2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is JEJCOFXFDVLLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c1-19-12-15-11(20-16-12)8(18)9-13-7-5-3-2-4-6(7)10(17)14-9/h2-5,8,18H,1H3,(H,13,14,17).
What are the key properties of 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 322.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).