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

C23H15ClN2O6S — CID 126223651

IUPAC2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15ClN2O6S/c24-13-4-3-5-14(10-13)25-20(27)12-26-21(28)19(33-23(26)31)11-15-8-9-18(32-15)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,27)(H,29,30)/b19-11-
InChIKeyVHSLBXIWPOHEEO-ODLFYWEKSA-N
MW482.90 g/mol
LogP4.97
Rot. Bonds6

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

2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126223651) has the molecular formula C23H15ClN2O6S and a molecular weight of 482.90 g/mol. Its IUPAC name is 2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126223651
Molecular FormulaC23H15ClN2O6S
Molecular Weight482.90 g/mol
Exact Mass482.03
IUPAC Name2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15ClN2O6S/c24-13-4-3-5-14(10-13)25-20(27)12-26-21(28)19(33-23(26)31)11-15-8-9-18(32-15)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,27)(H,29,30)/b19-11-
InChIKeyVHSLBXIWPOHEEO-ODLFYWEKSA-N
XLogP4.97
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.97
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'}

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Related Compounds

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-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126220559
N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173421
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
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
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)-[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-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126358055
3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 6514402
N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126176150
2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6281902
2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6176854

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[3-[2-(3-chloroanilino)-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-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126223651) is 2-[5-[(Z)-[3-[2-(3-chloroanilino)-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-(3-chloroanilino)-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-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is VHSLBXIWPOHEEO-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H15ClN2O6S/c24-13-4-3-5-14(10-13)25-20(27)12-26-21(28)19(33-23(26)31)11-15-8-9-18(32-15)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,27)(H,29,30)/b19-11-.
What are the key properties of 2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 482.90 g/mol, XLogP of 4.97, 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-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126223651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).