6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C24H29F3N3O5PS — CID 3613071

IUPAC6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCCOP(=O)(OCC)C(C)(C)N=C1SC(c2ccc(OC)cc2)(C(F)(F)F)NC(=O)N1c1ccccc1
InChIInChI=1S/C24H29F3N3O5PS/c1-6-34-36(32,35-7-2)22(3,4)29-21-30(18-11-9-8-10-12-18)20(31)28-23(37-21,24(25,26)27)17-13-15-19(33-5)16-14-17/h8-16H,6-7H2,1-5H3,(H,28,31)
InChIKeyNFBTZLFSRLXSKJ-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.73
Rot. Bonds9

About 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 3613071) has the molecular formula C24H29F3N3O5PS and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID3613071
Molecular FormulaC24H29F3N3O5PS
Molecular Weight559.55 g/mol
Exact Mass559.15
IUPAC Name6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCCOP(=O)(OCC)C(C)(C)N=C1SC(c2ccc(OC)cc2)(C(F)(F)F)NC(=O)N1c1ccccc1
InChIInChI=1S/C24H29F3N3O5PS/c1-6-34-36(32,35-7-2)22(3,4)29-21-30(18-11-9-8-10-12-18)20(31)28-23(37-21,24(25,26)27)17-13-15-19(33-5)16-14-17/h8-16H,6-7H2,1-5H3,(H,28,31)
InChIKeyNFBTZLFSRLXSKJ-UHFFFAOYSA-N
XLogP6.73
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 3613071) is 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is CCOP(=O)(OCC)C(C)(C)N=C1SC(c2ccc(OC)cc2)(C(F)(F)F)NC(=O)N1c1ccccc1.
What is the InChIKey of 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is NFBTZLFSRLXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N3O5PS/c1-6-34-36(32,35-7-2)22(3,4)29-21-30(18-11-9-8-10-12-18)20(31)28-23(37-21,24(25,26)27)17-13-15-19(33-5)16-14-17/h8-16H,6-7H2,1-5H3,(H,28,31).
What are the key properties of 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 559.55 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 3613071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).