ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

C20H19N3O4S — CID 135675055

IUPACethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-27-19(26)13-8-10-15(11-9-13)21-18(25)16-12-17(24)23-20(28-16)22-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyQXELIYIDSIFPGB-INIZCTEOSA-N
MW397.46 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 135675055) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID135675055
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-27-19(26)13-8-10-15(11-9-13)21-18(25)16-12-17(24)23-20(28-16)22-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyQXELIYIDSIFPGB-INIZCTEOSA-N
XLogP3.11
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

(6R)-N-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135735713
ethyl 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135714961
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
N-(4-methoxyphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441449
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
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
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
(6S)-N-(3,5-dimethylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135585016
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
CID 135995324
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 135675055) is ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1.
What is the InChIKey of ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is QXELIYIDSIFPGB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-27-19(26)13-8-10-15(11-9-13)21-18(25)16-12-17(24)23-20(28-16)22-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1.
What are the key properties of ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).