N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C20H17ClF3N3O2S — CID 4086671

IUPACN-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1Cl
InChIInChI=1S/C20H17ClF3N3O2S/c1-11-6-7-14(9-15(11)21)25-18(29)16-10-17(28)27(2)19(30-16)26-13-5-3-4-12(8-13)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-
InChIKeySSKKTIRZQDPTJQ-XHPQRKPJSA-N
MW455.89 g/mol
LogP5.26
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4086671) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID4086671
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC NameN-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1Cl
InChIInChI=1S/C20H17ClF3N3O2S/c1-11-6-7-14(9-15(11)21)25-18(29)16-10-17(28)27(2)19(30-16)26-13-5-3-4-12(8-13)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-
InChIKeySSKKTIRZQDPTJQ-XHPQRKPJSA-N
XLogP5.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4086671) is N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is SSKKTIRZQDPTJQ-XHPQRKPJSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-11-6-7-14(9-15(11)21)25-18(29)16-10-17(28)27(2)19(30-16)26-13-5-3-4-12(8-13)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-.
What are the key properties of N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 455.89 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).