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

C23H22N2O6S — CID 43861339

IUPAC2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCC(Oc1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)O)N(CC)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H22N2O6S/c1-3-18(22(29)30)31-15-11-9-14(10-12-15)13-19-20(26)25(4-2)23(32-19)24-17-8-6-5-7-16(17)21(27)28/h5-13,18H,3-4H2,1-2H3,(H,27,28)(H,29,30)/b19-13-,24-23+
InChIKeyAVOSYHLDECPIAY-RMUFZPDGSA-N
MW454.50 g/mol
LogP4.25
Rot. Bonds8

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

2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 43861339) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID43861339
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCC(Oc1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)O)N(CC)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H22N2O6S/c1-3-18(22(29)30)31-15-11-9-14(10-12-15)13-19-20(26)25(4-2)23(32-19)24-17-8-6-5-7-16(17)21(27)28/h5-13,18H,3-4H2,1-2H3,(H,27,28)(H,29,30)/b19-13-,24-23+
InChIKeyAVOSYHLDECPIAY-RMUFZPDGSA-N
XLogP4.25
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
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-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433589
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
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-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433511
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-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861143
2-[[(5Z)-3-ethyl-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433580
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430586
2-[4-[(E)-[2-(2-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486298

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 43861339) is 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCC(Oc1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)O)N(CC)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is AVOSYHLDECPIAY-RMUFZPDGSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-3-18(22(29)30)31-15-11-9-14(10-12-15)13-19-20(26)25(4-2)23(32-19)24-17-8-6-5-7-16(17)21(27)28/h5-13,18H,3-4H2,1-2H3,(H,27,28)(H,29,30)/b19-13-,24-23+.
What are the key properties of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 43861339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).