methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate

C17H14F3N3O3S — CID 54392816

IUPACmethyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1sc2nc(-c3ccc(C(F)(F)F)cc3)nn2c1C
InChIInChI=1S/C17H14F3N3O3S/c1-9-13(12(8-25-2)15(24)26-3)27-16-21-14(22-23(9)16)10-4-6-11(7-5-10)17(18,19)20/h4-8H,1-3H3
InChIKeyVHVZMMXFEMUUHY-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.95
Rot. Bonds4

About methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate

methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate (PubChem CID 54392816) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
PubChem CID54392816
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Namemethyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1sc2nc(-c3ccc(C(F)(F)F)cc3)nn2c1C
InChIInChI=1S/C17H14F3N3O3S/c1-9-13(12(8-25-2)15(24)26-3)27-16-21-14(22-23(9)16)10-4-6-11(7-5-10)17(18,19)20/h4-8H,1-3H3
InChIKeyVHVZMMXFEMUUHY-UHFFFAOYSA-N
XLogP3.95
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.95
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 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate (CID 54392816) is methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate is COC=C(C(=O)OC)c1sc2nc(-c3ccc(C(F)(F)F)cc3)nn2c1C.
What is the InChIKey of methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
The InChIKey is VHVZMMXFEMUUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-9-13(12(8-25-2)15(24)26-3)27-16-21-14(22-23(9)16)10-4-6-11(7-5-10)17(18,19)20/h4-8H,1-3H3.
What are the key properties of methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 54392816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).