4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

C25H20N2O7S — CID 126362519

IUPAC4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCOc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C25H20N2O7S/c1-14-11-15(24(30)31)7-9-17(14)19-10-8-16(34-19)12-21-23(29)27(25(32)35-21)13-22(28)26-18-5-3-4-6-20(18)33-2/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-
InChIKeyILMMGDUWCNRVMD-MTJSOVHGSA-N
MW492.51 g/mol
LogP4.64
Rot. Bonds7

About 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126362519) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
PubChem CID126362519
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCOc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C25H20N2O7S/c1-14-11-15(24(30)31)7-9-17(14)19-10-8-16(34-19)12-21-23(29)27(25(32)35-21)13-22(28)26-18-5-3-4-6-20(18)33-2/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-
InChIKeyILMMGDUWCNRVMD-MTJSOVHGSA-N
XLogP4.64
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid with MolForge

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Related Compounds

2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126279735
4-chloro-3-[5-[[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1232123
2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126281752
3-[5-[(Z)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 1232170
2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126275733
2-[5-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126214889
2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126364538
3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3618111
2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126358055
2-[5-[(Z)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126220559
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
N-(2-methoxyphenyl)-2-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126324608

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (CID 126362519) is 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O.
What is the InChIKey of 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is ILMMGDUWCNRVMD-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-14-11-15(24(30)31)7-9-17(14)19-10-8-16(34-19)12-21-23(29)27(25(32)35-21)13-22(28)26-18-5-3-4-6-20(18)33-2/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-.
What are the key properties of 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 492.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126362519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).