5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one

C22H25F3NO4PS2 — CID 21023863

IUPAC5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one
SMILESCc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)C(C)(C)OC1=O
InChIInChI=1S/C22H25F3NO4PS2/c1-13-16(26-18(33-13)14-10-8-7-9-11-14)15-17(20(2,3)21(4,5)29-19(15)27)30-31(6,32)28-12-22(23,24)25/h7-11H,12H2,1-6H3
InChIKeyMNWVQYLHPTXZOZ-UHFFFAOYSA-N
MW519.55 g/mol
LogP6.73
Rot. Bonds6

About 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one

5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one (PubChem CID 21023863) has the molecular formula C22H25F3NO4PS2 and a molecular weight of 519.55 g/mol. Its IUPAC name is 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one.

Molecular Properties

Compound Name5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one
PubChem CID21023863
Molecular FormulaC22H25F3NO4PS2
Molecular Weight519.55 g/mol
Exact Mass519.09
IUPAC Name5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one
SMILESCc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)C(C)(C)OC1=O
InChIInChI=1S/C22H25F3NO4PS2/c1-13-16(26-18(33-13)14-10-8-7-9-11-14)15-17(20(2,3)21(4,5)29-19(15)27)30-31(6,32)28-12-22(23,24)25/h7-11H,12H2,1-6H3
InChIKeyMNWVQYLHPTXZOZ-UHFFFAOYSA-N
XLogP6.73
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one?
The IUPAC name of 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one (CID 21023863) is 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one.
What is the SMILES notation for 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one?
The canonical SMILES for 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one is Cc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)C(C)(C)OC1=O.
What is the InChIKey of 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one?
The InChIKey is MNWVQYLHPTXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3NO4PS2/c1-13-16(26-18(33-13)14-10-8-7-9-11-14)15-17(20(2,3)21(4,5)29-19(15)27)30-31(6,32)28-12-22(23,24)25/h7-11H,12H2,1-6H3.
What are the key properties of 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one?
5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one has a molecular weight of 519.55 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetramethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxypyran-2-one is sourced from PubChem (CID 21023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).