5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one

C19H19F3NO4PS2 — CID 20743346

IUPAC5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
SMILESCc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O
InChIInChI=1S/C19H19F3NO4PS2/c1-11-14(23-16(30-11)12-8-6-5-7-9-12)13-15(18(2,3)26-17(13)24)27-28(4,29)25-10-19(20,21)22/h5-9H,10H2,1-4H3
InChIKeyUITRNWGOMLDYGH-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.70
Rot. Bonds6

About 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one

5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one (PubChem CID 20743346) has the molecular formula C19H19F3NO4PS2 and a molecular weight of 477.47 g/mol. Its IUPAC name is 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
PubChem CID20743346
Molecular FormulaC19H19F3NO4PS2
Molecular Weight477.47 g/mol
Exact Mass477.04
IUPAC Name5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
SMILESCc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O
InChIInChI=1S/C19H19F3NO4PS2/c1-11-14(23-16(30-11)12-8-6-5-7-9-12)13-15(18(2,3)26-17(13)24)27-28(4,29)25-10-19(20,21)22/h5-9H,10H2,1-4H3
InChIKeyUITRNWGOMLDYGH-UHFFFAOYSA-N
XLogP5.70
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.70
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-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The IUPAC name of 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one (CID 20743346) is 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The canonical SMILES for 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one is Cc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O.
What is the InChIKey of 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The InChIKey is UITRNWGOMLDYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3NO4PS2/c1-11-14(23-16(30-11)12-8-6-5-7-9-12)13-15(18(2,3)26-17(13)24)27-28(4,29)25-10-19(20,21)22/h5-9H,10H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one has a molecular weight of 477.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one is sourced from PubChem (CID 20743346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).