2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

C20H19ClFN3O2S — CID 3587259

IUPAC2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C20H19ClFN3O2S/c1-2-23-19(27)17-11-18(26)25(12-13-6-8-15(22)9-7-13)20(28-17)24-16-5-3-4-14(21)10-16/h3-10,17H,2,11-12H2,1H3,(H,23,27)/b24-20-
InChIKeyVCBGJOKBOCWOKT-GFMRDNFCSA-N
MW419.91 g/mol
LogP4.14
Rot. Bonds5

About 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3587259) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3587259
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C20H19ClFN3O2S/c1-2-23-19(27)17-11-18(26)25(12-13-6-8-15(22)9-7-13)20(28-17)24-16-5-3-4-14(21)10-16/h3-10,17H,2,11-12H2,1H3,(H,23,27)/b24-20-
InChIKeyVCBGJOKBOCWOKT-GFMRDNFCSA-N
XLogP4.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.14
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
ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3574872
(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131844
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622444
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4276489
3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5085797
2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 4277202
N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4260129
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 5206673

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 3587259) is 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is CCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1.
What is the InChIKey of 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is VCBGJOKBOCWOKT-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-2-23-19(27)17-11-18(26)25(12-13-6-8-15(22)9-7-13)20(28-17)24-16-5-3-4-14(21)10-16/h3-10,17H,2,11-12H2,1H3,(H,23,27)/b24-20-.
What are the key properties of 2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 4.14, 5 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-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3587259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).