methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate

C16H14FN3O3S — CID 70344387

IUPACmethyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1sc2nc(-c3ccc(F)cc3)nn2c1C
InChIInChI=1S/C16H14FN3O3S/c1-9-13(12(8-22-2)15(21)23-3)24-16-18-14(19-20(9)16)10-4-6-11(17)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyXYMUGWAZJPFTMG-XYOKQWHBSA-N
MW347.37 g/mol
LogP3.07
Rot. Bonds4

About methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate (PubChem CID 70344387) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
PubChem CID70344387
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Namemethyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1sc2nc(-c3ccc(F)cc3)nn2c1C
InChIInChI=1S/C16H14FN3O3S/c1-9-13(12(8-22-2)15(21)23-3)24-16-18-14(19-20(9)16)10-4-6-11(17)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyXYMUGWAZJPFTMG-XYOKQWHBSA-N
XLogP3.07
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate (CID 70344387) is methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1sc2nc(-c3ccc(F)cc3)nn2c1C.
What is the InChIKey of methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is XYMUGWAZJPFTMG-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-9-13(12(8-22-2)15(21)23-3)24-16-18-14(19-20(9)16)10-4-6-11(17)7-5-10/h4-8H,1-3H3/b12-8+.
What are the key properties of methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 347.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70344387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).