(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide

C16H13BrN4O3S — CID 137206872

IUPAC(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(=NN=Cc2ccco2)N1
InChIInChI=1S/C16H13BrN4O3S/c17-10-3-5-11(6-4-10)19-15(23)13-8-14(22)20-16(25-13)21-18-9-12-2-1-7-24-12/h1-7,9,13H,8H2,(H,19,23)(H,20,21,22)/t13-/m1/s1
InChIKeyKEJJRFGSVKGJTH-CYBMUJFWSA-N
MW421.28 g/mol
LogP2.99
Rot. Bonds4

About (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 137206872) has the molecular formula C16H13BrN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID137206872
Molecular FormulaC16H13BrN4O3S
Molecular Weight421.28 g/mol
Exact Mass419.99
IUPAC Name(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(=NN=Cc2ccco2)N1
InChIInChI=1S/C16H13BrN4O3S/c17-10-3-5-11(6-4-10)19-15(23)13-8-14(22)20-16(25-13)21-18-9-12-2-1-7-24-12/h1-7,9,13H,8H2,(H,19,23)(H,20,21,22)/t13-/m1/s1
InChIKeyKEJJRFGSVKGJTH-CYBMUJFWSA-N
XLogP2.99
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.99
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

(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526880
(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
(2Z,6R)-N-(4-fluorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136820431
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
(2Z,6R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136792556
(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135765239
(2E,6R)-N-(3,4-dimethylphenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135796883
(6R)-N-(3,4-dimethylphenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136874943
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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide (CID 137206872) is (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide is O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(=NN=Cc2ccco2)N1.
What is the InChIKey of (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is KEJJRFGSVKGJTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13BrN4O3S/c17-10-3-5-11(6-4-10)19-15(23)13-8-14(22)20-16(25-13)21-18-9-12-2-1-7-24-12/h1-7,9,13H,8H2,(H,19,23)(H,20,21,22)/t13-/m1/s1.
What are the key properties of (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 421.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 137206872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).