4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate

C16H15F3N4O2S2 — CID 74982879

IUPAC4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCSCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H14N4S2.C2HF3O2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18;3-2(4,5)1(6)7/h8-10H,4-7H2,1H3;(H,6,7)
InChIKeyHAOQWGIKTYPVPK-UHFFFAOYSA-N
MW416.45 g/mol
LogP0.91
Rot. Bonds1

About 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate

4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate (PubChem CID 74982879) has the molecular formula C16H15F3N4O2S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate
PubChem CID74982879
Molecular FormulaC16H15F3N4O2S2
Molecular Weight416.45 g/mol
Exact Mass416.06
IUPAC Name4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCSCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H14N4S2.C2HF3O2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18;3-2(4,5)1(6)7/h8-10H,4-7H2,1H3;(H,6,7)
InChIKeyHAOQWGIKTYPVPK-UHFFFAOYSA-N
XLogP0.91
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate?
The IUPAC name of 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate (CID 74982879) is 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate is Cc1[nH+]c(C#Cc2cnc(N3CCSCC3)nc2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate?
The InChIKey is HAOQWGIKTYPVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2.C2HF3O2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18;3-2(4,5)1(6)7/h8-10H,4-7H2,1H3;(H,6,7).
What are the key properties of 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate?
4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate has a molecular weight of 416.45 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate is sourced from PubChem (CID 74982879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).