(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H22FN3O3S — CID 42588424

IUPAC(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-19-13-11-18(12-14-19)27-25-29(16-17-7-3-2-4-8-17)23(30)15-22(33-25)24(31)28-21-10-6-5-9-20(21)26/h2-14,22H,15-16H2,1H3,(H,28,31)/b27-25-/t22-/m1/s1
InChIKeyADCCMSOXBKIPEG-MCMRFMRISA-N
MW463.53 g/mol
LogP4.99
Rot. Bonds6

About (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 42588424) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID42588424
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-19-13-11-18(12-14-19)27-25-29(16-17-7-3-2-4-8-17)23(30)15-22(33-25)24(31)28-21-10-6-5-9-20(21)26/h2-14,22H,15-16H2,1H3,(H,28,31)/b27-25-/t22-/m1/s1
InChIKeyADCCMSOXBKIPEG-MCMRFMRISA-N
XLogP4.99
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
(6S)-2-(2-fluorophenyl)imino-N-(2-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 40938604
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
N-(3,5-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4677575
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131844
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5060221
N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4531329

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 42588424) is (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ADCCMSOXBKIPEG-MCMRFMRISA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-32-19-13-11-18(12-14-19)27-25-29(16-17-7-3-2-4-8-17)23(30)15-22(33-25)24(31)28-21-10-6-5-9-20(21)26/h2-14,22H,15-16H2,1H3,(H,28,31)/b27-25-/t22-/m1/s1.
What are the key properties of (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 42588424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).