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

C22H20N2O7S — CID 27430586

IUPAC2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-2-24-20(28)18(11-13-3-6-15(7-4-13)31-10-9-19(26)27)32-22(24)23-17-8-5-14(25)12-16(17)21(29)30/h3-8,11-12,25H,2,9-10H2,1H3,(H,26,27)(H,29,30)/b18-11-,23-22+
InChIKeyYIWNSLPBOPWFHB-OUNVDXJTSA-N
MW456.48 g/mol
LogP3.57
Rot. Bonds8

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

2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (PubChem CID 27430586) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
PubChem CID27430586
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-2-24-20(28)18(11-13-3-6-15(7-4-13)31-10-9-19(26)27)32-22(24)23-17-8-5-14(25)12-16(17)21(29)30/h3-8,11-12,25H,2,9-10H2,1H3,(H,26,27)(H,29,30)/b18-11-,23-22+
InChIKeyYIWNSLPBOPWFHB-OUNVDXJTSA-N
XLogP3.57
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.57
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

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-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861135
(5Z)-3-ethyl-2-(4-hydroxyphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436563
2-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430496
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-carboxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27432776
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-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27434731
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (CID 27430586) is 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is CCN1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N/c1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The InChIKey is YIWNSLPBOPWFHB-OUNVDXJTSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-2-24-20(28)18(11-13-3-6-15(7-4-13)31-10-9-19(26)27)32-22(24)23-17-8-5-14(25)12-16(17)21(29)30/h3-8,11-12,25H,2,9-10H2,1H3,(H,26,27)(H,29,30)/b18-11-,23-22+.
What are the key properties of 2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
2-[[(5Z)-5-[[4-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid has a molecular weight of 456.48 g/mol, XLogP of 3.57, 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-(2-carboxyethoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 27430586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).