(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C19H18ClN3O2S — CID 7025934

IUPAC(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H18ClN3O2S/c20-14-8-6-13(7-9-14)10-11-23-17(24)12-16(18(21)25)26-19(23)22-15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H2,21,25)/b22-19-/t16-/m0/s1
InChIKeyWFMSKLGPBBUMEM-VFOOBRQFSA-N
MW387.89 g/mol
LogP3.39
Rot. Bonds5

About (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 7025934) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID7025934
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H18ClN3O2S/c20-14-8-6-13(7-9-14)10-11-23-17(24)12-16(18(21)25)26-19(23)22-15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H2,21,25)/b22-19-/t16-/m0/s1
InChIKeyWFMSKLGPBBUMEM-VFOOBRQFSA-N
XLogP3.39
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.39
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

3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4309602
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3503999
(6R)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 1131852
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 46497506
ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 25304925
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 7025934) is (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is NC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1.
What is the InChIKey of (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is WFMSKLGPBBUMEM-VFOOBRQFSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-14-8-6-13(7-9-14)10-11-23-17(24)12-16(18(21)25)26-19(23)22-15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H2,21,25)/b22-19-/t16-/m0/s1.
What are the key properties of (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 7025934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).