5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine

C12H8F4N2O2S — CID 15451838

IUPAC5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
SMILES[H]/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C12H8F4N2O2S/c1-6-5-18(10(17)21-6)7-2-3-8-9(4-7)20-12(15,16)11(13,14)19-8/h2-5,17H,1H3/b17-10-
InChIKeyAKPZUSFJYZZUAN-YVLHZVERSA-N
MW320.27 g/mol
LogP3.28
Rot. Bonds1

About 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine

5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine (PubChem CID 15451838) has the molecular formula C12H8F4N2O2S and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
PubChem CID15451838
Molecular FormulaC12H8F4N2O2S
Molecular Weight320.27 g/mol
Exact Mass320.02
IUPAC Name5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
SMILES[H]/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C12H8F4N2O2S/c1-6-5-18(10(17)21-6)7-2-3-8-9(4-7)20-12(15,16)11(13,14)19-8/h2-5,17H,1H3/b17-10-
InChIKeyAKPZUSFJYZZUAN-YVLHZVERSA-N
XLogP3.28
TPSA47.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine?
The IUPAC name of 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine (CID 15451838) is 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine.
What is the SMILES notation for 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine?
The canonical SMILES for 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine is [H]/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine?
The InChIKey is AKPZUSFJYZZUAN-YVLHZVERSA-N. The full InChI is InChI=1S/C12H8F4N2O2S/c1-6-5-18(10(17)21-6)7-2-3-8-9(4-7)20-12(15,16)11(13,14)19-8/h2-5,17H,1H3/b17-10-.
What are the key properties of 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine?
5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine has a molecular weight of 320.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 15451838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).