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

C25H20N2O6S — CID 126358055

IUPAC2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1C
InChIInChI=1S/C25H20N2O6S/c1-14-6-5-9-19(15(14)2)26-22(28)13-27-23(29)21(34-25(27)32)12-16-10-11-20(33-16)17-7-3-4-8-18(17)24(30)31/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-
InChIKeyCHIALUBKACXRLR-MTJSOVHGSA-N
MW476.51 g/mol
LogP4.94
Rot. Bonds6

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

2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126358055) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126358055
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Name2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1C
InChIInChI=1S/C25H20N2O6S/c1-14-6-5-9-19(15(14)2)26-22(28)13-27-23(29)21(34-25(27)32)12-16-10-11-20(33-16)17-7-3-4-8-18(17)24(30)31/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-
InChIKeyCHIALUBKACXRLR-MTJSOVHGSA-N
XLogP4.94
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-[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
2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126379045
2-[5-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126209817
2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126223651
2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126355382
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126360059
3-[5-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 126176235
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-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126278023
3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 4274848
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 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) is 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1C.
What is the InChIKey of 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is CHIALUBKACXRLR-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-14-6-5-9-19(15(14)2)26-22(28)13-27-23(29)21(34-25(27)32)12-16-10-11-20(33-16)17-7-3-4-8-18(17)24(30)31/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-.
What are the key properties of 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 476.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126358055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).