2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H22N4O4S — CID 168620825

IUPAC2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(O)c(CN3CCCCC3)c2)NC1=O
InChIInChI=1S/C18H22N4O4S/c23-14-5-4-12(8-13(14)11-22-6-2-1-3-7-22)10-19-21-18-20-17(26)15(27-18)9-16(24)25/h4-5,8,10,15,23H,1-3,6-7,9,11H2,(H,24,25)(H,20,21,26)
InChIKeyCKOUVHGSRJXSGO-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620825) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620825
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(O)c(CN3CCCCC3)c2)NC1=O
InChIInChI=1S/C18H22N4O4S/c23-14-5-4-12(8-13(14)11-22-6-2-1-3-7-22)10-19-21-18-20-17(26)15(27-18)9-16(24)25/h4-5,8,10,15,23H,1-3,6-7,9,11H2,(H,24,25)(H,20,21,26)
InChIKeyCKOUVHGSRJXSGO-UHFFFAOYSA-N
XLogP1.77
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
2-[2-[[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620438
2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620642
2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621322
2-[2-[(6-hydroxynaphthalen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619904
2-[4-oxo-2-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622050
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620825) is 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(O)c(CN3CCCCC3)c2)NC1=O.
What is the InChIKey of 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CKOUVHGSRJXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-14-5-4-12(8-13(14)11-22-6-2-1-3-7-22)10-19-21-18-20-17(26)15(27-18)9-16(24)25/h4-5,8,10,15,23H,1-3,6-7,9,11H2,(H,24,25)(H,20,21,26).
What are the key properties of 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 390.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).