2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H16N4O8S2 — CID 135470627

IUPAC2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O8S2/c1-11-2-7-14(8-15(11)23(27)28)33(29,30)31-13-5-3-12(4-6-13)10-20-22-19-21-18(26)16(32-19)9-17(24)25/h2-8,10,16H,9H2,1H3,(H,24,25)(H,21,22,26)/b20-10+
InChIKeyQZPRWSHXYJBSCG-KEBDBYFISA-N
MW492.49 g/mol
LogP2.07
Rot. Bonds8

About 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135470627) has the molecular formula C19H16N4O8S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135470627
Molecular FormulaC19H16N4O8S2
Molecular Weight492.49 g/mol
Exact Mass492.04
IUPAC Name2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O8S2/c1-11-2-7-14(8-15(11)23(27)28)33(29,30)31-13-5-3-12(4-6-13)10-20-22-19-21-18(26)16(32-19)9-17(24)25/h2-8,10,16H,9H2,1H3,(H,24,25)(H,21,22,26)/b20-10+
InChIKeyQZPRWSHXYJBSCG-KEBDBYFISA-N
XLogP2.07
TPSA177.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 135817569
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172923083
2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621156
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
2-[(2Z,5R)-2-[(Z)-[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591629
2-[2-[[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494963

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135470627) is 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QZPRWSHXYJBSCG-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N4O8S2/c1-11-2-7-14(8-15(11)23(27)28)33(29,30)31-13-5-3-12(4-6-13)10-20-22-19-21-18(26)16(32-19)9-17(24)25/h2-8,10,16H,9H2,1H3,(H,24,25)(H,21,22,26)/b20-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 492.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135470627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).