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

C23H20N2O7S — CID 43861135

IUPAC2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C23H20N2O7S/c1-3-10-25-20(27)19(11-14-4-7-16(8-5-14)32-13(2)21(28)29)33-23(25)24-18-9-6-15(26)12-17(18)22(30)31/h3-9,11-13,26H,1,10H2,2H3,(H,28,29)(H,30,31)/b19-11-,24-23+
InChIKeyQBJHWVLLAZHPGE-FHECECNMSA-N
MW468.49 g/mol
LogP3.73
Rot. Bonds8

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

2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (PubChem CID 43861135) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
PubChem CID43861135
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C23H20N2O7S/c1-3-10-25-20(27)19(11-14-4-7-16(8-5-14)32-13(2)21(28)29)33-23(25)24-18-9-6-15(26)12-17(18)22(30)31/h3-9,11-13,26H,1,10H2,2H3,(H,28,29)(H,30,31)/b19-11-,24-23+
InChIKeyQBJHWVLLAZHPGE-FHECECNMSA-N
XLogP3.73
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.73
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

2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429607
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861284
2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430586
5-hydroxy-2-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429676
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
2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429662
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
2-[[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430409
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The IUPAC name of 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) is 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is C=CCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The InChIKey is QBJHWVLLAZHPGE-FHECECNMSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-3-10-25-20(27)19(11-14-4-7-16(8-5-14)32-13(2)21(28)29)33-23(25)24-18-9-6-15(26)12-17(18)22(30)31/h3-9,11-13,26H,1,10H2,2H3,(H,28,29)(H,30,31)/b19-11-,24-23+.
What are the key properties of 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 43861135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).