N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide

C17H12Cl2N2O4S — CID 2672978

IUPACN-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)c1ccco1
InChIInChI=1S/C17H12Cl2N2O4S/c18-11-4-3-10(8-12(11)19)9-14-16(23)21(17(24)26-14)6-5-20-15(22)13-2-1-7-25-13/h1-4,7-9H,5-6H2,(H,20,22)/b14-9+
InChIKeyFOLRATVCIFIYAN-NTEUORMPSA-N
MW411.27 g/mol
LogP4.05
Rot. Bonds5

About N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide

N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide (PubChem CID 2672978) has the molecular formula C17H12Cl2N2O4S and a molecular weight of 411.27 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
PubChem CID2672978
Molecular FormulaC17H12Cl2N2O4S
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC NameN-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)c1ccco1
InChIInChI=1S/C17H12Cl2N2O4S/c18-11-4-3-10(8-12(11)19)9-14-16(23)21(17(24)26-14)6-5-20-15(22)13-2-1-7-25-13/h1-4,7-9H,5-6H2,(H,20,22)/b14-9+
InChIKeyFOLRATVCIFIYAN-NTEUORMPSA-N
XLogP4.05
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 26186694
N-[3-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 27565166
N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 4238969
N-[5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 2519559
N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 4875172
N-[5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55517581
N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2122582
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 6893260
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 7024429
methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177529
5-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 26186710
N-[4-[2-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27514023

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide (CID 2672978) is N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)c1ccco1.
What is the InChIKey of N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is FOLRATVCIFIYAN-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4S/c18-11-4-3-10(8-12(11)19)9-14-16(23)21(17(24)26-14)6-5-20-15(22)13-2-1-7-25-13/h1-4,7-9H,5-6H2,(H,20,22)/b14-9+.
What are the key properties of N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide?
N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 2672978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).