dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate

C22H21N3O7S — CID 135995324

IUPACdimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N/C(=N/c3ccc(OC)cc3)S2)cc(C(=O)OC)c1
InChIInChI=1S/C22H21N3O7S/c1-30-16-6-4-14(5-7-16)24-22-25-18(26)11-17(33-22)19(27)23-15-9-12(20(28)31-2)8-13(10-15)21(29)32-3/h4-10,17H,11H2,1-3H3,(H,23,27)(H,24,25,26)/t17-/m1/s1
InChIKeyUSUUFRQYGWYXMT-QGZVFWFLSA-N
MW471.49 g/mol
LogP2.52
Rot. Bonds6

About dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 135995324) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID135995324
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Namedimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N/C(=N/c3ccc(OC)cc3)S2)cc(C(=O)OC)c1
InChIInChI=1S/C22H21N3O7S/c1-30-16-6-4-14(5-7-16)24-22-25-18(26)11-17(33-22)19(27)23-15-9-12(20(28)31-2)8-13(10-15)21(29)32-3/h4-10,17H,11H2,1-3H3,(H,23,27)(H,24,25,26)/t17-/m1/s1
InChIKeyUSUUFRQYGWYXMT-QGZVFWFLSA-N
XLogP2.52
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
CID 135884658
N-(4-methoxyphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441449
(6S)-N-(3,5-dimethylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135585016
(6R)-N-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135735713
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
(6S)-N-(3-fluorophenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135665631
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135675055
(2Z)-2-[(4-chlorobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135643202
(2Z,6R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136712471
(2Z,6R)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135954474
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135922555

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate (CID 135995324) is dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N/C(=N/c3ccc(OC)cc3)S2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is USUUFRQYGWYXMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-30-16-6-4-14(5-7-16)24-22-25-18(26)11-17(33-22)19(27)23-15-9-12(20(28)31-2)8-13(10-15)21(29)32-3/h4-10,17H,11H2,1-3H3,(H,23,27)(H,24,25,26)/t17-/m1/s1.
What are the key properties of dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 471.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).