2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H12BrN3O4S — CID 135479106

IUPAC2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br
InChIInChI=1S/C13H12BrN3O4S/c1-21-9-3-2-7(4-8(9)14)6-15-17-13-16-12(20)10(22-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyHSBRJAVXCZNOMO-UHFFFAOYSA-N
MW386.23 g/mol
LogP1.85
Rot. Bonds5

About 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135479106) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135479106
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Name2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br
InChIInChI=1S/C13H12BrN3O4S/c1-21-9-3-2-7(4-8(9)14)6-15-17-13-16-12(20)10(22-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyHSBRJAVXCZNOMO-UHFFFAOYSA-N
XLogP1.85
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 51.85
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

2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533509
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[(2E)-2-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135828336
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135479067
2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136712478
2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621534
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135479106) is 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br.
What is the InChIKey of 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HSBRJAVXCZNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c1-21-9-3-2-7(4-8(9)14)6-15-17-13-16-12(20)10(22-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 386.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135479106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).