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

C22H21ClF3N3O3S — CID 3894577

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C22H21ClF3N3O3S/c1-3-10-32-15-7-4-13(5-8-15)27-20(31)18-12-19(30)29(2)21(33-18)28-14-6-9-17(23)16(11-14)22(24,25)26/h4-9,11,18H,3,10,12H2,1-2H3,(H,27,31)/b28-21-
InChIKeyDYNLJNXRCHMSJK-HFTWOUSFSA-N
MW499.94 g/mol
LogP5.74
Rot. Bonds6

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3894577) has the molecular formula C22H21ClF3N3O3S and a molecular weight of 499.94 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID3894577
Molecular FormulaC22H21ClF3N3O3S
Molecular Weight499.94 g/mol
Exact Mass499.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C22H21ClF3N3O3S/c1-3-10-32-15-7-4-13(5-8-15)27-20(31)18-12-19(30)29(2)21(33-18)28-14-6-9-17(23)16(11-14)22(24,25)26/h4-9,11,18H,3,10,12H2,1-2H3,(H,27,31)/b28-21-
InChIKeyDYNLJNXRCHMSJK-HFTWOUSFSA-N
XLogP5.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 3894577) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is DYNLJNXRCHMSJK-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S/c1-3-10-32-15-7-4-13(5-8-15)27-20(31)18-12-19(30)29(2)21(33-18)28-14-6-9-17(23)16(11-14)22(24,25)26/h4-9,11,18H,3,10,12H2,1-2H3,(H,27,31)/b28-21-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 499.94 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3894577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).