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

C12H10BrN3O3S — CID 136919153

IUPAC(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)SC(=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-/t9-/m1/s1
InChIKeyCLMGQCPLDWVTLV-WFNNLQEBSA-N
MW356.20 g/mol
LogP1.85
Rot. Bonds3

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

(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 136919153) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID136919153
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)SC(=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-/t9-/m1/s1
InChIKeyCLMGQCPLDWVTLV-WFNNLQEBSA-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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Related Compounds

(2E)-N-(4-bromophenyl)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526927
2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135482577
N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135459286
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)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526880
(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137206872
(6R)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137199752
(6R)-2-[(Z)-benzylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136755662
(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
CID 137230444
(2E)-N-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135800874

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 136919153) is (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is O=C1C[C@H](C(=O)O)SC(=N/N=C\c2ccc(Br)cc2)N1.
What is the InChIKey of (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is CLMGQCPLDWVTLV-WFNNLQEBSA-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-/t9-/m1/s1.
What are the key properties of (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(6R)-2-[(Z)-(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 (6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 136919153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).