(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C26H24F3N3OS — CID 2307078

IUPAC(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-16-10-12-21(14-18(16)3)30-24-32(22-13-11-17(2)19(4)15-22)23(33)31-25(34-24,26(27,28)29)20-8-6-5-7-9-20/h5-15H,1-4H3,(H,31,33)/b30-24-/t25-/m0/s1
InChIKeyLDAHZGQJQFAWOI-ZOFQJYITSA-N
MW483.56 g/mol
LogP7.29
Rot. Bonds3

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

(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2307078) has the molecular formula C26H24F3N3OS and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2307078
Molecular FormulaC26H24F3N3OS
Molecular Weight483.56 g/mol
Exact Mass483.16
IUPAC Name(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-16-10-12-21(14-18(16)3)30-24-32(22-13-11-17(2)19(4)15-22)23(33)31-25(34-24,26(27,28)29)20-8-6-5-7-9-20/h5-15H,1-4H3,(H,31,33)/b30-24-/t25-/m0/s1
InChIKeyLDAHZGQJQFAWOI-ZOFQJYITSA-N
XLogP7.29
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.29
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 (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2307078) is (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is Cc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is LDAHZGQJQFAWOI-ZOFQJYITSA-N. The full InChI is InChI=1S/C26H24F3N3OS/c1-16-10-12-21(14-18(16)3)30-24-32(22-13-11-17(2)19(4)15-22)23(33)31-25(34-24,26(27,28)29)20-8-6-5-7-9-20/h5-15H,1-4H3,(H,31,33)/b30-24-/t25-/m0/s1.
What are the key properties of (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 483.56 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3,4-dimethylphenyl)-6-(3,4-dimethylphenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2307078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).