5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid

C13H11N3O6S — CID 168619759

IUPAC5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(O)c(C(=O)O)c2)NC1=O
InChIInChI=1S/C13H11N3O6S/c17-8-2-1-6(3-7(8)12(21)22)5-14-16-13-15-11(20)9(23-13)4-10(18)19/h1-3,5,9,17H,4H2,(H,18,19)(H,21,22)(H,15,16,20)
InChIKeyZQSNAPXGNPUCCN-UHFFFAOYSA-N
MW337.31 g/mol
LogP0.49
Rot. Bonds5

About 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid

5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid (PubChem CID 168619759) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
PubChem CID168619759
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(O)c(C(=O)O)c2)NC1=O
InChIInChI=1S/C13H11N3O6S/c17-8-2-1-6(3-7(8)12(21)22)5-14-16-13-15-11(20)9(23-13)4-10(18)19/h1-3,5,9,17H,4H2,(H,18,19)(H,21,22)(H,15,16,20)
InChIKeyZQSNAPXGNPUCCN-UHFFFAOYSA-N
XLogP0.49
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-[2-[(6-hydroxynaphthalen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619904
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-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620825
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
4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
CID 168620944
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
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-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid (CID 168619759) is 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid is O=C(O)CC1SC(=NN=Cc2ccc(O)c(C(=O)O)c2)NC1=O.
What is the InChIKey of 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The InChIKey is ZQSNAPXGNPUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c17-8-2-1-6(3-7(8)12(21)22)5-14-16-13-15-11(20)9(23-13)4-10(18)19/h1-3,5,9,17H,4H2,(H,18,19)(H,21,22)(H,15,16,20).
What are the key properties of 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid?
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid has a molecular weight of 337.31 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 168619759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).