2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C11H12N4O3S — CID 135851839

IUPAC2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCn1cccc1/C=N\N=C1\NC(=O)[C@H](CC(=O)O)S1
InChIInChI=1S/C11H12N4O3S/c1-15-4-2-3-7(15)6-12-14-11-13-10(18)8(19-11)5-9(16)17/h2-4,6,8H,5H2,1H3,(H,16,17)(H,13,14,18)/b12-6-/t8-/m0/s1
InChIKeyHTLORNYFSYVJGF-QJZKUFFDSA-N
MW280.31 g/mol
LogP0.42
Rot. Bonds4

About 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135851839) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135851839
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCn1cccc1/C=N\N=C1\NC(=O)[C@H](CC(=O)O)S1
InChIInChI=1S/C11H12N4O3S/c1-15-4-2-3-7(15)6-12-14-11-13-10(18)8(19-11)5-9(16)17/h2-4,6,8H,5H2,1H3,(H,16,17)(H,13,14,18)/b12-6-/t8-/m0/s1
InChIKeyHTLORNYFSYVJGF-QJZKUFFDSA-N
XLogP0.42
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135794990
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229754
2-[2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135488732
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620424
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2Z)-2-[(5-methylfuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135673331

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135851839) is 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cn1cccc1/C=N\N=C1\NC(=O)[C@H](CC(=O)O)S1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HTLORNYFSYVJGF-QJZKUFFDSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-15-4-2-3-7(15)6-12-14-11-13-10(18)8(19-11)5-9(16)17/h2-4,6,8H,5H2,1H3,(H,16,17)(H,13,14,18)/b12-6-/t8-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135851839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).