(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C23H26FN3O4S — CID 42578627

IUPAC(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCC/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26FN3O4S/c1-4-25-23-27(12-11-15-9-10-18(30-2)19(13-15)31-3)21(28)14-20(32-23)22(29)26-17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)/b25-23-/t20-/m0/s1
InChIKeyVIOTWEPYXITBFD-ZPKJPUMHSA-N
MW459.54 g/mol
LogP3.73
Rot. Bonds8

About (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 42578627) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID42578627
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCC/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26FN3O4S/c1-4-25-23-27(12-11-15-9-10-18(30-2)19(13-15)31-3)21(28)14-20(32-23)22(29)26-17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)/b25-23-/t20-/m0/s1
InChIKeyVIOTWEPYXITBFD-ZPKJPUMHSA-N
XLogP3.73
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847623
N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3626732
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3447000
N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4531329
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847626
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98102215
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5060221
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 6550170
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5240890
methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3691279

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 42578627) is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CC/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is VIOTWEPYXITBFD-ZPKJPUMHSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-25-23-27(12-11-15-9-10-18(30-2)19(13-15)31-3)21(28)14-20(32-23)22(29)26-17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)/b25-23-/t20-/m0/s1.
What are the key properties of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylimino-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 42578627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).