(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

C12H10BrN3O3S — CID 135779766

IUPAC(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1CC(C(=O)O)S/C(=N\N=C\c2ccc(Br)cc2)N1
InChIInChI=1S/C12H10BrN3O3S/c13-8-3-1-7(2-4-8)6-14-16-12-15-10(17)5-9(20-12)11(18)19/h1-4,6,9H,5H2,(H,18,19)(H,15,16,17)/b14-6+
InChIKeyCLMGQCPLDWVTLV-MKMNVTDBSA-N
MW356.20 g/mol
LogP1.85
Rot. Bonds3

About (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135779766) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135779766
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1CC(C(=O)O)S/C(=N\N=C\c2ccc(Br)cc2)N1
InChIInChI=1S/C12H10BrN3O3S/c13-8-3-1-7(2-4-8)6-14-16-12-15-10(17)5-9(20-12)11(18)19/h1-4,6,9H,5H2,(H,18,19)(H,15,16,17)/b14-6+
InChIKeyCLMGQCPLDWVTLV-MKMNVTDBSA-N
XLogP1.85
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135779766) is (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is O=C1CC(C(=O)O)S/C(=N\N=C\c2ccc(Br)cc2)N1.
What is the InChIKey of (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is CLMGQCPLDWVTLV-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H10BrN3O3S/c13-8-3-1-7(2-4-8)6-14-16-12-15-10(17)5-9(20-12)11(18)19/h1-4,6,9H,5H2,(H,18,19)(H,15,16,17)/b14-6+.
What are the key properties of (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135779766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).