2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

C21H22ClN3O2S — CID 3672398

IUPAC2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C21H22ClN3O2S/c1-23-20(27)18-14-19(26)25(12-6-9-15-7-3-2-4-8-15)21(28-18)24-17-11-5-10-16(22)13-17/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,23,27)/b24-21-
InChIKeyCLVAOPCFRVGGND-FLFQWRMESA-N
MW415.95 g/mol
LogP4.04
Rot. Bonds6

About 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3672398) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
PubChem CID3672398
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C21H22ClN3O2S/c1-23-20(27)18-14-19(26)25(12-6-9-15-7-3-2-4-8-15)21(28-18)24-17-11-5-10-16(22)13-17/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,23,27)/b24-21-
InChIKeyCLVAOPCFRVGGND-FLFQWRMESA-N
XLogP4.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.04
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

2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141815
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917
3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5085797
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 46497506
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3635145
2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4114672
N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4137587
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331
3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3304027

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 3672398) is 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1.
What is the InChIKey of 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is CLVAOPCFRVGGND-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-23-20(27)18-14-19(26)25(12-6-9-15-7-3-2-4-8-15)21(28-18)24-17-11-5-10-16(22)13-17/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,23,27)/b24-21-.
What are the key properties of 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?
2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)imino-N-methyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).