3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate

C24H33F3N4O7S — CID 172975119

IUPAC3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCC[NH3+])=N2)oc(=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/b26-15+;/t17-,22+;/m1./s1
InChIKeyPNOMYISVSKLIDY-WLUXHIKGSA-N
MW578.61 g/mol
LogP1.39
Rot. Bonds13

About 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate

3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate (PubChem CID 172975119) has the molecular formula C24H33F3N4O7S and a molecular weight of 578.61 g/mol. Its IUPAC name is 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate
PubChem CID172975119
Molecular FormulaC24H33F3N4O7S
Molecular Weight578.61 g/mol
Exact Mass578.20
IUPAC Name3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCC[NH3+])=N2)oc(=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/b26-15+;/t17-,22+;/m1./s1
InChIKeyPNOMYISVSKLIDY-WLUXHIKGSA-N
XLogP1.39
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate (CID 172975119) is 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCC[NH3+])=N2)oc(=O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate?
The InChIKey is PNOMYISVSKLIDY-WLUXHIKGSA-N. The full InChI is InChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/b26-15+;/t17-,22+;/m1./s1.
What are the key properties of 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate?
3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate has a molecular weight of 578.61 g/mol, XLogP of 1.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[(4R)-4-methyl-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]oxypropylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172975119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).