(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C16H13N3O3S — CID 2190715

IUPAC(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIInChI=1S/C16H13N3O3S/c1-3-8-22-12-7-5-4-6-11(12)9-13-15(21)19-16(23-13)17-14(20)10(2)18-19/h3-7,9H,1,8H2,2H3/b13-9-
InChIKeyMRBZZHQPHWESIY-LCYFTJDESA-N
MW327.37 g/mol
LogP0.93
Rot. Bonds4

About (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2190715) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2190715
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIInChI=1S/C16H13N3O3S/c1-3-8-22-12-7-5-4-6-11(12)9-13-15(21)19-16(23-13)17-14(20)10(2)18-19/h3-7,9H,1,8H2,2H3/b13-9-
InChIKeyMRBZZHQPHWESIY-LCYFTJDESA-N
XLogP0.93
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2190715) is (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O.
What is the InChIKey of (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is MRBZZHQPHWESIY-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-3-8-22-12-7-5-4-6-11(12)9-13-15(21)19-16(23-13)17-14(20)10(2)18-19/h3-7,9H,1,8H2,2H3/b13-9-.
What are the key properties of (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 327.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methyl-2-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2190715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).