[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C19H16ClF3N2OS — CID 2410973

IUPAC[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H16ClF3N2OS/c1-12-6-7-15(11-16(12)20)24-18-25(8-3-9-27-18)17(26)13-4-2-5-14(10-13)19(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3/b24-18-
InChIKeyJLNOGMLJXPCVSQ-MOHJPFBDSA-N
MW412.86 g/mol
LogP5.93
Rot. Bonds2

About [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 2410973) has the molecular formula C19H16ClF3N2OS and a molecular weight of 412.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID2410973
Molecular FormulaC19H16ClF3N2OS
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H16ClF3N2OS/c1-12-6-7-15(11-16(12)20)24-18-25(8-3-9-27-18)17(26)13-4-2-5-14(10-13)19(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3/b24-18-
InChIKeyJLNOGMLJXPCVSQ-MOHJPFBDSA-N
XLogP5.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 2410973) is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is JLNOGMLJXPCVSQ-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H16ClF3N2OS/c1-12-6-7-15(11-16(12)20)24-18-25(8-3-9-27-18)17(26)13-4-2-5-14(10-13)19(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3/b24-18-.
What are the key properties of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 412.86 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 2410973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).