3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C17H13BrN4OS — CID 2938778

IUPAC3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccccn2)sc2n1CN(c1cccc(Br)c1)CN=2
InChIInChI=1S/C17H13BrN4OS/c18-12-4-3-6-14(8-12)21-10-20-17-22(11-21)16(23)15(24-17)9-13-5-1-2-7-19-13/h1-9H,10-11H2
InChIKeyYGMZBKUPYBWWHM-UHFFFAOYSA-N
MW401.29 g/mol
LogP1.95
Rot. Bonds2

About 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 2938778) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID2938778
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccccn2)sc2n1CN(c1cccc(Br)c1)CN=2
InChIInChI=1S/C17H13BrN4OS/c18-12-4-3-6-14(8-12)21-10-20-17-22(11-21)16(23)15(24-17)9-13-5-1-2-7-19-13/h1-9H,10-11H2
InChIKeyYGMZBKUPYBWWHM-UHFFFAOYSA-N
XLogP1.95
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 2938778) is 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccccn2)sc2n1CN(c1cccc(Br)c1)CN=2.
What is the InChIKey of 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is YGMZBKUPYBWWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-12-4-3-6-14(8-12)21-10-20-17-22(11-21)16(23)15(24-17)9-13-5-1-2-7-19-13/h1-9H,10-11H2.
What are the key properties of 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 401.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 2938778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).