2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C16H13N3O2S2 — CID 3726940

IUPAC2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)CC(c2cccs2)S3)cc1
InChIInChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)15-17-16-19(18-15)14(20)9-13(23-16)12-3-2-8-22-12/h2-8,13H,9H2,1H3
InChIKeyZEKGQHYLWGKVPJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.89
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 3726940) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID3726940
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)CC(c2cccs2)S3)cc1
InChIInChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)15-17-16-19(18-15)14(20)9-13(23-16)12-3-2-8-22-12/h2-8,13H,9H2,1H3
InChIKeyZEKGQHYLWGKVPJ-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 3726940) is 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is COc1ccc(-c2nc3n(n2)C(=O)CC(c2cccs2)S3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is ZEKGQHYLWGKVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)15-17-16-19(18-15)14(20)9-13(23-16)12-3-2-8-22-12/h2-8,13H,9H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 343.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 3726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).