2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid

C22H21FN2O5S — CID 4185973

IUPAC2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)O)CC(=O)N2CCc2ccccc2F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-2-30-21(29)15-7-9-16(10-8-15)24-22-25(19(26)13-18(31-22)20(27)28)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(H,27,28)/b24-22-
InChIKeyOSWPRHJVGVINAC-GYHWCHFESA-N
MW444.48 g/mol
LogP3.65
Rot. Bonds7

About 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid

2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 4185973) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID4185973
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)O)CC(=O)N2CCc2ccccc2F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-2-30-21(29)15-7-9-16(10-8-15)24-22-25(19(26)13-18(31-22)20(27)28)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(H,27,28)/b24-22-
InChIKeyOSWPRHJVGVINAC-GYHWCHFESA-N
XLogP3.65
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.65
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

ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 25304925
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307916
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
ethyl 4-[[3-[2-(4-fluorophenyl)ethyl]-6-[(3-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3786956
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
CID 5113793
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 4185973) is 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid is CCOC(=O)c1ccc(/N=C2\SC(C(=O)O)CC(=O)N2CCc2ccccc2F)cc1.
What is the InChIKey of 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is OSWPRHJVGVINAC-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-2-30-21(29)15-7-9-16(10-8-15)24-22-25(19(26)13-18(31-22)20(27)28)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(H,27,28)/b24-22-.
What are the key properties of 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 4185973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).