(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

C12H15F3N3OS+ — CID 2476227

IUPAC(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCC[NH+]1CCc2nc(N/C=C/C(=O)C(F)(F)F)sc2C1
InChIInChI=1S/C12H14F3N3OS/c1-2-18-6-4-8-9(7-18)20-11(17-8)16-5-3-10(19)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,16,17)/p+1/b5-3+
InChIKeyJMEKHBFFIRNLKT-HWKANZROSA-O
MW306.33 g/mol
LogP1.16
Rot. Bonds4

About (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2476227) has the molecular formula C12H15F3N3OS+ and a molecular weight of 306.33 g/mol. Its IUPAC name is (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2476227
Molecular FormulaC12H15F3N3OS+
Molecular Weight306.33 g/mol
Exact Mass306.09
IUPAC Name(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCC[NH+]1CCc2nc(N/C=C/C(=O)C(F)(F)F)sc2C1
InChIInChI=1S/C12H14F3N3OS/c1-2-18-6-4-8-9(7-18)20-11(17-8)16-5-3-10(19)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,16,17)/p+1/b5-3+
InChIKeyJMEKHBFFIRNLKT-HWKANZROSA-O
XLogP1.16
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (CID 2476227) is (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is CC[NH+]1CCc2nc(N/C=C/C(=O)C(F)(F)F)sc2C1.
What is the InChIKey of (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is JMEKHBFFIRNLKT-HWKANZROSA-O. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-18-6-4-8-9(7-18)20-11(17-8)16-5-3-10(19)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,16,17)/p+1/b5-3+.
What are the key properties of (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 306.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-ethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2476227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).