3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C18H16N6OS2 — CID 2581925

IUPAC3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C18H16N6OS2/c1-2-12-7-9-13(10-8-12)19-17-21-22-18(27-17)26-11-24-16(25)14-5-3-4-6-15(14)20-23-24/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyLWBYAXWFKVFUTE-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.70
Rot. Bonds6

About 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2581925) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2581925
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C18H16N6OS2/c1-2-12-7-9-13(10-8-12)19-17-21-22-18(27-17)26-11-24-16(25)14-5-3-4-6-15(14)20-23-24/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyLWBYAXWFKVFUTE-UHFFFAOYSA-N
XLogP3.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2581925) is 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is CCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is LWBYAXWFKVFUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-2-12-7-9-13(10-8-12)19-17-21-22-18(27-17)26-11-24-16(25)14-5-3-4-6-15(14)20-23-24/h3-10H,2,11H2,1H3,(H,19,21).
What are the key properties of 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 396.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2581925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).