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

C16H13BrN4O3S — CID 135526880

IUPAC(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2)S/C(=N/N=C/c2ccco2)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)/b18-9+
InChIKeyKEJJRFGSVKGJTH-GIJQJNRQSA-N
MW421.28 g/mol
LogP2.99
Rot. Bonds4

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

(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135526880) has the molecular formula C16H13BrN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135526880
Molecular FormulaC16H13BrN4O3S
Molecular Weight421.28 g/mol
Exact Mass419.99
IUPAC Name(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2)S/C(=N/N=C/c2ccco2)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)/b18-9+
InChIKeyKEJJRFGSVKGJTH-GIJQJNRQSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135526880) is (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is O=C1CC(C(=O)Nc2ccc(Br)cc2)S/C(=N/N=C/c2ccco2)N1.
What is the InChIKey of (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is KEJJRFGSVKGJTH-GIJQJNRQSA-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)/b18-9+.
What are the key properties of (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
(2E)-N-(4-bromophenyl)-2-[(E)-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 (2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135526880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).