(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C17H12BrF3N2OS — CID 2301713

IUPAC(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESC=C1S[C@](c2ccccc2)(C(F)(F)F)NC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2OS/c1-11-23(14-9-7-13(18)8-10-14)15(24)22-16(25-11,17(19,20)21)12-5-3-2-4-6-12/h2-10H,1H2,(H,22,24)/t16-/m1/s1
InChIKeyVIWJQVUMALMTIG-MRXNPFEDSA-N
MW429.26 g/mol
LogP5.60
Rot. Bonds2

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

(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2301713) has the molecular formula C17H12BrF3N2OS and a molecular weight of 429.26 g/mol. Its IUPAC name is (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2301713
Molecular FormulaC17H12BrF3N2OS
Molecular Weight429.26 g/mol
Exact Mass427.98
IUPAC Name(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESC=C1S[C@](c2ccccc2)(C(F)(F)F)NC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2OS/c1-11-23(14-9-7-13(18)8-10-14)15(24)22-16(25-11,17(19,20)21)12-5-3-2-4-6-12/h2-10H,1H2,(H,22,24)/t16-/m1/s1
InChIKeyVIWJQVUMALMTIG-MRXNPFEDSA-N
XLogP5.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2301713) is (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is C=C1S[C@](c2ccccc2)(C(F)(F)F)NC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is VIWJQVUMALMTIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12BrF3N2OS/c1-11-23(14-9-7-13(18)8-10-14)15(24)22-16(25-11,17(19,20)21)12-5-3-2-4-6-12/h2-10H,1H2,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 429.26 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2301713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).