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

C21H22ClN3O2S — CID 2936494

IUPAC2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-14-8-9-16(12-17(14)22)24-21-25(2)19(26)13-18(28-21)20(27)23-11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)/b24-21-
InChIKeyVZISYFZBEWZVPQ-FLFQWRMESA-N
MW415.95 g/mol
LogP3.96
Rot. Bonds5

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

2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 2936494) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
PubChem CID2936494
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-14-8-9-16(12-17(14)22)24-21-25(2)19(26)13-18(28-21)20(27)23-11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)/b24-21-
InChIKeyVZISYFZBEWZVPQ-FLFQWRMESA-N
XLogP3.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.96
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 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 2936494) is 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is Cc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is VZISYFZBEWZVPQ-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14-8-9-16(12-17(14)22)24-21-25(2)19(26)13-18(28-21)20(27)23-11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)/b24-21-.
What are the key properties of 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 2936494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).