4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

C24H22N2O7S — CID 43861143

IUPAC4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(CC)C(=O)O)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C24H22N2O7S/c1-3-11-26-21(28)20(12-14-5-8-16(9-6-14)33-19(4-2)23(31)32)34-24(26)25-15-7-10-17(22(29)30)18(27)13-15/h3,5-10,12-13,19,27H,1,4,11H2,2H3,(H,29,30)(H,31,32)/b20-12-,25-24+
InChIKeyRZDFYGCDKRVWDX-KVKHVCHQSA-N
MW482.51 g/mol
LogP4.12
Rot. Bonds9

About 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 43861143) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID43861143
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(CC)C(=O)O)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C24H22N2O7S/c1-3-11-26-21(28)20(12-14-5-8-16(9-6-14)33-19(4-2)23(31)32)34-24(26)25-15-7-10-17(22(29)30)18(27)13-15/h3,5-10,12-13,19,27H,1,4,11H2,2H3,(H,29,30)(H,31,32)/b20-12-,25-24+
InChIKeyRZDFYGCDKRVWDX-KVKHVCHQSA-N
XLogP4.12
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429972
4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27430092
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861135
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861284
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
4-[[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861348
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 43861223
2-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 43861143) is 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is C=CCN1C(=O)/C(=C/c2ccc(OC(CC)C(=O)O)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is RZDFYGCDKRVWDX-KVKHVCHQSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-3-11-26-21(28)20(12-14-5-8-16(9-6-14)33-19(4-2)23(31)32)34-24(26)25-15-7-10-17(22(29)30)18(27)13-15/h3,5-10,12-13,19,27H,1,4,11H2,2H3,(H,29,30)(H,31,32)/b20-12-,25-24+.
What are the key properties of 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 482.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 43861143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).