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

C23H22N2O7S — CID 43861183

IUPAC4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)N(CC)C1=O)C(=O)O
InChIInChI=1S/C23H22N2O7S/c1-3-17(22(30)31)32-18-8-6-5-7-13(18)11-19-20(27)25(4-2)23(33-19)24-14-9-10-15(21(28)29)16(26)12-14/h5-12,17,26H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b19-11-,24-23+
InChIKeyZYTHFRQMGCCBIH-FHECECNMSA-N
MW470.50 g/mol
LogP3.96
Rot. Bonds8

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

4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 43861183) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID43861183
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)N(CC)C1=O)C(=O)O
InChIInChI=1S/C23H22N2O7S/c1-3-17(22(30)31)32-18-8-6-5-7-13(18)11-19-20(27)25(4-2)23(33-19)24-14-9-10-15(21(28)29)16(26)12-14/h5-12,17,26H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b19-11-,24-23+
InChIKeyZYTHFRQMGCCBIH-FHECECNMSA-N
XLogP3.96
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[[(5Z)-3-ethyl-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27430798
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861571
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861456
2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862865
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
4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 43861421
2-hydroxy-4-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432948
4-[[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861348
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486685
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 43861183) is 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is CCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)N(CC)C1=O)C(=O)O.
What is the InChIKey of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is ZYTHFRQMGCCBIH-FHECECNMSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-3-17(22(30)31)32-18-8-6-5-7-13(18)11-19-20(27)25(4-2)23(33-19)24-14-9-10-15(21(28)29)16(26)12-14/h5-12,17,26H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b19-11-,24-23+.
What are the key properties of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 470.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 43861183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).