(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C22H14Cl2F3N3OS — CID 2323733

IUPAC(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2F3N3OS/c23-15-6-10-17(11-7-15)28-20-30(18-12-8-16(24)9-13-18)19(31)29-21(32-20,22(25,26)27)14-4-2-1-3-5-14/h1-13H,(H,29,31)/b28-20-/t21-/m1/s1
InChIKeyNKWBXOHPWXNZMI-MOFIANBASA-N
MW496.34 g/mol
LogP7.36
Rot. Bonds3

About (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2323733) has the molecular formula C22H14Cl2F3N3OS and a molecular weight of 496.34 g/mol. Its IUPAC name is (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2323733
Molecular FormulaC22H14Cl2F3N3OS
Molecular Weight496.34 g/mol
Exact Mass495.02
IUPAC Name(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2F3N3OS/c23-15-6-10-17(11-7-15)28-20-30(18-12-8-16(24)9-13-18)19(31)29-21(32-20,22(25,26)27)14-4-2-1-3-5-14/h1-13H,(H,29,31)/b28-20-/t21-/m1/s1
InChIKeyNKWBXOHPWXNZMI-MOFIANBASA-N
XLogP7.36
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2323733) is (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is O=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is NKWBXOHPWXNZMI-MOFIANBASA-N. The full InChI is InChI=1S/C22H14Cl2F3N3OS/c23-15-6-10-17(11-7-15)28-20-30(18-12-8-16(24)9-13-18)19(31)29-21(32-20,22(25,26)27)14-4-2-1-3-5-14/h1-13H,(H,29,31)/b28-20-/t21-/m1/s1.
What are the key properties of (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 496.34 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2323733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).