4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate

C20H17N2O5S- — CID 54707002

IUPAC4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
SMILESCCN1C(=O)/C(=C/c2ccc([O-])c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H18N2O5S/c1-3-22-18(24)17(10-12-7-8-15(23)16(9-12)27-2)28-20(22)21-14-6-4-5-13(11-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/p-1/b17-10-,21-20+
InChIKeyAXDFRKLZPUHKAN-KQHCDTJNSA-M
MW397.43 g/mol
LogP3.09
Rot. Bonds5

About 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate

4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate (PubChem CID 54707002) has the molecular formula C20H17N2O5S- and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate.

Molecular Properties

Compound Name4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
PubChem CID54707002
Molecular FormulaC20H17N2O5S-
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
SMILESCCN1C(=O)/C(=C/c2ccc([O-])c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H18N2O5S/c1-3-22-18(24)17(10-12-7-8-15(23)16(9-12)27-2)28-20(22)21-14-6-4-5-13(11-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/p-1/b17-10-,21-20+
InChIKeyAXDFRKLZPUHKAN-KQHCDTJNSA-M
XLogP3.09
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3569605
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
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-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227726
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-[[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208641
3-[[5-[[4-(carboxymethoxy)-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764692
3-[[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765237
3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772187
3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126070102
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate?
The IUPAC name of 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate (CID 54707002) is 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate.
What is the SMILES notation for 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate?
The canonical SMILES for 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate is CCN1C(=O)/C(=C/c2ccc([O-])c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate?
The InChIKey is AXDFRKLZPUHKAN-KQHCDTJNSA-M. The full InChI is InChI=1S/C20H18N2O5S/c1-3-22-18(24)17(10-12-7-8-15(23)16(9-12)27-2)28-20(22)21-14-6-4-5-13(11-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/p-1/b17-10-,21-20+.
What are the key properties of 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate?
4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate has a molecular weight of 397.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate is sourced from PubChem (CID 54707002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).