N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C18H12F2N2O5S — CID 4044245

IUPACN-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2O5S/c19-10-2-3-12(11(20)7-10)21-16(25)8-22-17(26)15(28-18(22)27)6-9-1-4-13(23)14(24)5-9/h1-7,23-24H,8H2,(H,21,25)
InChIKeyQKBIZMQWTMDARW-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.05
Rot. Bonds4

About N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4044245) has the molecular formula C18H12F2N2O5S and a molecular weight of 406.37 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4044245
Molecular FormulaC18H12F2N2O5S
Molecular Weight406.37 g/mol
Exact Mass406.04
IUPAC NameN-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2O5S/c19-10-2-3-12(11(20)7-10)21-16(25)8-22-17(26)15(28-18(22)27)6-9-1-4-13(23)14(24)5-9/h1-7,23-24H,8H2,(H,21,25)
InChIKeyQKBIZMQWTMDARW-UHFFFAOYSA-N
XLogP3.05
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3635129
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126275467
2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 5097355
N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276658
2-[5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 3549615
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126262750
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 126281338
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281948
2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 126280654
N-(3-fluorophenyl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242262
2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 126271970
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4044245) is N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QKBIZMQWTMDARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O5S/c19-10-2-3-12(11(20)7-10)21-16(25)8-22-17(26)15(28-18(22)27)6-9-1-4-13(23)14(24)5-9/h1-7,23-24H,8H2,(H,21,25).
What are the key properties of N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 406.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4044245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).