N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C19H17N3O4S — CID 135399457

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-2-4-12(5-3-11)21-19-22-17(23)9-16(27-19)18(24)20-13-6-7-14-15(8-13)26-10-25-14/h2-8,16H,9-10H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHQOKUUFJPOZXDV-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.97
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135399457) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135399457
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-2-4-12(5-3-11)21-19-22-17(23)9-16(27-19)18(24)20-13-6-7-14-15(8-13)26-10-25-14/h2-8,16H,9-10H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHQOKUUFJPOZXDV-UHFFFAOYSA-N
XLogP2.97
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135735713
(6S)-N-(3,5-dimethylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135585016
(6S)-N-(3-fluorophenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135665631
N-(4-methoxyphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441449
dimethyl 5-[[(6R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
CID 135995324
4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135460449
(2E)-2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135706066
2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135539270
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135675055
(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133415
2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 135399457) is N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is Cc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is HQOKUUFJPOZXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-2-4-12(5-3-11)21-19-22-17(23)9-16(27-19)18(24)20-13-6-7-14-15(8-13)26-10-25-14/h2-8,16H,9-10H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135399457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).