N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide

C20H17FN2O5S — CID 8502729

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c(O)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-14-6-7-15(16(24)11-14)18(25)22-8-9-23-19(26)17(29-20(23)27)10-12-2-4-13(21)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)/b17-10-
InChIKeyYEFHXHMVYLLXAU-YVLHZVERSA-N
MW416.43 g/mol
LogP3.01
Rot. Bonds6

About N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide (PubChem CID 8502729) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
PubChem CID8502729
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c(O)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-14-6-7-15(16(24)11-14)18(25)22-8-9-23-19(26)17(29-20(23)27)10-12-2-4-13(21)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)/b17-10-
InChIKeyYEFHXHMVYLLXAU-YVLHZVERSA-N
XLogP3.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.01
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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 26895385
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3884895
(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2477560
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 46543572
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide (CID 8502729) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c(O)c1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide?
The InChIKey is YEFHXHMVYLLXAU-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-28-14-6-7-15(16(24)11-14)18(25)22-8-9-23-19(26)17(29-20(23)27)10-12-2-4-13(21)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)/b17-10-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide has a molecular weight of 416.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 8502729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).