(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C25H22F3N3OS — CID 2302150

IUPAC(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(/N=C2\S[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22F3N3OS/c1-16-4-10-19(11-5-16)24(25(26,27)28)30-22(32)31(21-14-8-18(3)9-15-21)23(33-24)29-20-12-6-17(2)7-13-20/h4-15H,1-3H3,(H,30,32)/b29-23-/t24-/m1/s1
InChIKeyMIZLJNIHANGSAC-KNQUJZAFSA-N
MW469.53 g/mol
LogP6.98
Rot. Bonds3

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

(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2302150) has the molecular formula C25H22F3N3OS and a molecular weight of 469.53 g/mol. Its IUPAC name is (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2302150
Molecular FormulaC25H22F3N3OS
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC Name(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(/N=C2\S[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22F3N3OS/c1-16-4-10-19(11-5-16)24(25(26,27)28)30-22(32)31(21-14-8-18(3)9-15-21)23(33-24)29-20-12-6-17(2)7-13-20/h4-15H,1-3H3,(H,30,32)/b29-23-/t24-/m1/s1
InChIKeyMIZLJNIHANGSAC-KNQUJZAFSA-N
XLogP6.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.98
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)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2302150) is (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is Cc1ccc(/N=C2\S[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is MIZLJNIHANGSAC-KNQUJZAFSA-N. The full InChI is InChI=1S/C25H22F3N3OS/c1-16-4-10-19(11-5-16)24(25(26,27)28)30-22(32)31(21-14-8-18(3)9-15-21)23(33-24)29-20-12-6-17(2)7-13-20/h4-15H,1-3H3,(H,30,32)/b29-23-/t24-/m1/s1.
What are the key properties of (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 469.53 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-bis(4-methylphenyl)-6-(4-methylphenyl)imino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2302150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).