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

C13H8IN3O2S — CID 5144174

IUPAC2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1nn2c(=O)c(=Cc3ccc(I)cc3)sc2nc1=O
InChIInChI=1S/C13H8IN3O2S/c1-7-11(18)15-13-17(16-7)12(19)10(20-13)6-8-2-4-9(14)5-3-8/h2-6H,1H3
InChIKeyDJUJEKBFTCBYJB-UHFFFAOYSA-N
MW397.20 g/mol
LogP0.97
Rot. Bonds1

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

2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 5144174) has the molecular formula C13H8IN3O2S and a molecular weight of 397.20 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID5144174
Molecular FormulaC13H8IN3O2S
Molecular Weight397.20 g/mol
Exact Mass396.94
IUPAC Name2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1nn2c(=O)c(=Cc3ccc(I)cc3)sc2nc1=O
InChIInChI=1S/C13H8IN3O2S/c1-7-11(18)15-13-17(16-7)12(19)10(20-13)6-8-2-4-9(14)5-3-8/h2-6H,1H3
InChIKeyDJUJEKBFTCBYJB-UHFFFAOYSA-N
XLogP0.97
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355
[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
CID 750781
2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3860158
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
2-[(2,3-dimethoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 750782
(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318722
6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4504013
(5E)-5-benzylidene-2-[3-[(5E)-5-benzylidene-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10007247
2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3783923
5-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4519692
(5Z)-2-phenyl-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126652
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852868

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 5144174) is 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1nn2c(=O)c(=Cc3ccc(I)cc3)sc2nc1=O.
What is the InChIKey of 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is DJUJEKBFTCBYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O2S/c1-7-11(18)15-13-17(16-7)12(19)10(20-13)6-8-2-4-9(14)5-3-8/h2-6H,1H3.
What are the key properties of 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 397.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 5144174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).