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

C16H13F3N4O3S — CID 54539513

IUPACmethyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1sc2nc(-c3cncc(C(F)(F)F)c3)nn2c1C
InChIInChI=1S/C16H13F3N4O3S/c1-8-12(11(7-25-2)14(24)26-3)27-15-21-13(22-23(8)15)9-4-10(6-20-5-9)16(17,18)19/h4-7H,1-3H3
InChIKeyZCDNULJVKWHIPQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.34
Rot. Bonds4

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

methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate (PubChem CID 54539513) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[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-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
PubChem CID54539513
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Namemethyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1sc2nc(-c3cncc(C(F)(F)F)c3)nn2c1C
InChIInChI=1S/C16H13F3N4O3S/c1-8-12(11(7-25-2)14(24)26-3)27-15-21-13(22-23(8)15)9-4-10(6-20-5-9)16(17,18)19/h4-7H,1-3H3
InChIKeyZCDNULJVKWHIPQ-UHFFFAOYSA-N
XLogP3.34
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-(trifluoromethyl)-3-pyridinyl]-[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-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate (CID 54539513) is methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[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-[5-(trifluoromethyl)-3-pyridinyl]-[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-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate is COC=C(C(=O)OC)c1sc2nc(-c3cncc(C(F)(F)F)c3)nn2c1C.
What is the InChIKey of methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
The InChIKey is ZCDNULJVKWHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-8-12(11(7-25-2)14(24)26-3)27-15-21-13(22-23(8)15)9-4-10(6-20-5-9)16(17,18)19/h4-7H,1-3H3.
What are the key properties of methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate?
methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate has a molecular weight of 398.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 54539513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).