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

C23H20N2O7S — CID 27430092

IUPAC4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OCCC(=O)O)c2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H20N2O7S/c1-2-9-25-21(29)19(12-14-4-3-5-16(11-14)32-10-8-20(27)28)33-23(25)24-15-6-7-17(22(30)31)18(26)13-15/h2-7,11-13,26H,1,8-10H2,(H,27,28)(H,30,31)/b19-12-,24-23+
InChIKeyXPMPXJVRLAVIMP-OBVMKBCJSA-N
MW468.49 g/mol
LogP3.73
Rot. Bonds9

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

4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 27430092) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID27430092
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OCCC(=O)O)c2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H20N2O7S/c1-2-9-25-21(29)19(12-14-4-3-5-16(11-14)32-10-8-20(27)28)33-23(25)24-15-6-7-17(22(30)31)18(26)13-15/h2-7,11-13,26H,1,8-10H2,(H,27,28)(H,30,31)/b19-12-,24-23+
InChIKeyXPMPXJVRLAVIMP-OBVMKBCJSA-N
XLogP3.73
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
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-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429972
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
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
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-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[3-[(E)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 9484721

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 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) is 4-[[(5Z)-5-[[3-(2-carboxyethoxy)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-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is C=CCN1C(=O)/C(=C/c2cccc(OCCC(=O)O)c2)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is XPMPXJVRLAVIMP-OBVMKBCJSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-2-9-25-21(29)19(12-14-4-3-5-16(11-14)32-10-8-20(27)28)33-23(25)24-15-6-7-17(22(30)31)18(26)13-15/h2-7,11-13,26H,1,8-10H2,(H,27,28)(H,30,31)/b19-12-,24-23+.
What are the key properties of 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 27430092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).