4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C23H23N3O6S — CID 3140632

IUPAC4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1
InChIInChI=1S/C23H23N3O6S/c1-3-26-19(27)13-18(20(28)24-16-9-5-14(6-10-16)21(29)30)33-23(26)25-17-11-7-15(8-12-17)22(31)32-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,28)(H,29,30)/b25-23-
InChIKeyHKVJLASUVIHRHM-BZZOAKBMSA-N
MW469.52 g/mol
LogP3.54
Rot. Bonds7

About 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3140632) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID3140632
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1
InChIInChI=1S/C23H23N3O6S/c1-3-26-19(27)13-18(20(28)24-16-9-5-14(6-10-16)21(29)30)33-23(26)25-17-11-7-15(8-12-17)22(31)32-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,28)(H,29,30)/b25-23-
InChIKeyHKVJLASUVIHRHM-BZZOAKBMSA-N
XLogP3.54
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40971447

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3140632) is 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1.
What is the InChIKey of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is HKVJLASUVIHRHM-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-3-26-19(27)13-18(20(28)24-16-9-5-14(6-10-16)21(29)30)33-23(26)25-17-11-7-15(8-12-17)22(31)32-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,28)(H,29,30)/b25-23-.
What are the key properties of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3140632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).