2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H18N2O5S — CID 135948501

IUPAC2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCOc1ccc(/C=C2\S/C(=N/c3ccc(O)c(C(=O)O)c3)NC2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-9-27-14-6-3-12(4-7-14)10-17-18(24)22-20(28-17)21-13-5-8-16(23)15(11-13)19(25)26/h3-8,10-11,23H,2,9H2,1H3,(H,25,26)(H,21,22,24)/b17-10-
InChIKeyGEIFVUWQRRDUOI-YVLHZVERSA-N
MW398.44 g/mol
LogP3.77
Rot. Bonds6

About 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948501) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948501
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCOc1ccc(/C=C2\S/C(=N/c3ccc(O)c(C(=O)O)c3)NC2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-9-27-14-6-3-12(4-7-14)10-17-18(24)22-20(28-17)21-13-5-8-16(23)15(11-13)19(25)26/h3-8,10-11,23H,2,9H2,1H3,(H,25,26)(H,21,22,24)/b17-10-
InChIKeyGEIFVUWQRRDUOI-YVLHZVERSA-N
XLogP3.77
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948509
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
(5Z)-2-(2-fluorophenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162394
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948458

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948501) is 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCOc1ccc(/C=C2\S/C(=N/c3ccc(O)c(C(=O)O)c3)NC2=O)cc1.
What is the InChIKey of 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GEIFVUWQRRDUOI-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-2-9-27-14-6-3-12(4-7-14)10-17-18(24)22-20(28-17)21-13-5-8-16(23)15(11-13)19(25)26/h3-8,10-11,23H,2,9H2,1H3,(H,25,26)(H,21,22,24)/b17-10-.
What are the key properties of 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).