6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C19H15N3O4S2 — CID 3831592

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCOc1ccc(Cc2nn3c(=O)c(=Cc4cccs4)sc3nc2=O)cc1OC
InChIInChI=1S/C19H15N3O4S2/c1-25-14-6-5-11(9-15(14)26-2)8-13-17(23)20-19-22(21-13)18(24)16(28-19)10-12-4-3-7-27-12/h3-7,9-10H,8H2,1-2H3
InChIKeyISUICANQVSRVNE-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.73
Rot. Bonds5

About 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3831592) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3831592
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCOc1ccc(Cc2nn3c(=O)c(=Cc4cccs4)sc3nc2=O)cc1OC
InChIInChI=1S/C19H15N3O4S2/c1-25-14-6-5-11(9-15(14)26-2)8-13-17(23)20-19-22(21-13)18(24)16(28-19)10-12-4-3-7-27-12/h3-7,9-10H,8H2,1-2H3
InChIKeyISUICANQVSRVNE-UHFFFAOYSA-N
XLogP1.73
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3831592) is 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Cc2nn3c(=O)c(=Cc4cccs4)sc3nc2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is ISUICANQVSRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-25-14-6-5-11(9-15(14)26-2)8-13-17(23)20-19-22(21-13)18(24)16(28-19)10-12-4-3-7-27-12/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 413.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3831592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).