N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C21H21Cl2N3O2S — CID 4161927

IUPACN-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2S/c1-4-26-19(27)11-18(20(28)24-14-7-5-12(2)16(22)9-14)29-21(26)25-15-8-6-13(3)17(23)10-15/h5-10,18H,4,11H2,1-3H3,(H,24,28)/b25-21-
InChIKeyOJOLCVCICDLJNV-DAFNUICNSA-N
MW450.39 g/mol
LogP5.59
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4161927) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4161927
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2S/c1-4-26-19(27)11-18(20(28)24-14-7-5-12(2)16(22)9-14)29-21(26)25-15-8-6-13(3)17(23)10-15/h5-10,18H,4,11H2,1-3H3,(H,24,28)/b25-21-
InChIKeyOJOLCVCICDLJNV-DAFNUICNSA-N
XLogP5.59
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5140673
(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128911
2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161921
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476
N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4139931
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4229174
2-(3-chloro-4-methylphenyl)imino-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3352123
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5180966
N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4137587
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3514507
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4161927) is N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is OJOLCVCICDLJNV-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-4-26-19(27)11-18(20(28)24-14-7-5-12(2)16(22)9-14)29-21(26)25-15-8-6-13(3)17(23)10-15/h5-10,18H,4,11H2,1-3H3,(H,24,28)/b25-21-.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 5.59, 4 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)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4161927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).