3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H17ClN2O6S — CID 4772187

IUPAC3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)O)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C21H17ClN2O6S/c1-2-24-19(27)17(9-12-6-7-16(15(22)8-12)30-11-18(25)26)31-21(24)23-14-5-3-4-13(10-14)20(28)29/h3-10H,2,11H2,1H3,(H,25,26)(H,28,29)/b17-9?,23-21-
InChIKeyAGORLUFPDNKZSG-VIUFSOTNSA-N
MW460.90 g/mol
LogP4.13
Rot. Bonds7

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

3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772187) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID4772187
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC Name3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)O)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C21H17ClN2O6S/c1-2-24-19(27)17(9-12-6-7-16(15(22)8-12)30-11-18(25)26)31-21(24)23-14-5-3-4-13(10-14)20(28)29/h3-10H,2,11H2,1H3,(H,25,26)(H,28,29)/b17-9?,23-21-
InChIKeyAGORLUFPDNKZSG-VIUFSOTNSA-N
XLogP4.13
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.13
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

3-[[5-[[4-(carboxymethoxy)-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764692
3-[[5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765591
3-[[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126027539
3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764968
3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228001
3-[[5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764505
3-[[(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228594
3-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3569605
3-[[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208641
3-[[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846302
3-[[3-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764783
3-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209201

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772187) is 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(OCC(=O)O)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is AGORLUFPDNKZSG-VIUFSOTNSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-2-24-19(27)17(9-12-6-7-16(15(22)8-12)30-11-18(25)26)31-21(24)23-14-5-3-4-13(10-14)20(28)29/h3-10H,2,11H2,1H3,(H,25,26)(H,28,29)/b17-9?,23-21-.
What are the key properties of 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 460.90 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).