(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C18H18N4O3S — CID 135796883

IUPAC(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C/c3ccco3)S2)cc1C
InChIInChI=1S/C18H18N4O3S/c1-11-5-6-13(8-12(11)2)20-17(24)15-9-16(23)21-18(26-15)22-19-10-14-4-3-7-25-14/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,21,22,23)/b19-10-/t15-/m1/s1
InChIKeySMESDSSDEALFHS-SMLKNPDNSA-N
MW370.43 g/mol
LogP2.85
Rot. Bonds4

About (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135796883) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135796883
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C/c3ccco3)S2)cc1C
InChIInChI=1S/C18H18N4O3S/c1-11-5-6-13(8-12(11)2)20-17(24)15-9-16(23)21-18(26-15)22-19-10-14-4-3-7-25-14/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,21,22,23)/b19-10-/t15-/m1/s1
InChIKeySMESDSSDEALFHS-SMLKNPDNSA-N
XLogP2.85
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-(3,4-dimethylphenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136874943
(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135765239
(2E,6R)-N-(4-fluorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135796931
(6S)-N-(4-fluorophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136678584
2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135532932
(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135521494
(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137206872
(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526880
(2Z,6R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136792556
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137190764
2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135492618
(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate
CID 135740513

Frequently Asked Questions

What is the IUPAC name of (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135796883) is (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C/c3ccco3)S2)cc1C.
What is the InChIKey of (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SMESDSSDEALFHS-SMLKNPDNSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-5-6-13(8-12(11)2)20-17(24)15-9-16(23)21-18(26-15)22-19-10-14-4-3-7-25-14/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,21,22,23)/b19-10-/t15-/m1/s1.
What are the key properties of (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135796883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).