(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C19H19N3O4S2 — CID 6292581

IUPAC(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1cc(N2CN=c3s/c(=C\c4cccs4)c(=O)n3C2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4S2/c1-24-14-7-12(8-15(25-2)17(14)26-3)21-10-20-19-22(11-21)18(23)16(28-19)9-13-5-4-6-27-13/h4-9H,10-11H2,1-3H3/b16-9-
InChIKeyTZHOLHKHPQPLGC-SXGWCWSVSA-N
MW417.51 g/mol
LogP1.88
Rot. Bonds5

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

(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 6292581) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID6292581
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1cc(N2CN=c3s/c(=C\c4cccs4)c(=O)n3C2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4S2/c1-24-14-7-12(8-15(25-2)17(14)26-3)21-10-20-19-22(11-21)18(23)16(28-19)9-13-5-4-6-27-13/h4-9H,10-11H2,1-3H3/b16-9-
InChIKeyTZHOLHKHPQPLGC-SXGWCWSVSA-N
XLogP1.88
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 6292581) is (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1cc(N2CN=c3s/c(=C\c4cccs4)c(=O)n3C2)cc(OC)c1OC.
What is the InChIKey of (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is TZHOLHKHPQPLGC-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-24-14-7-12(8-15(25-2)17(14)26-3)21-10-20-19-22(11-21)18(23)16(28-19)9-13-5-4-6-27-13/h4-9H,10-11H2,1-3H3/b16-9-.
What are the key properties of (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 417.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 6292581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).