N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide

C23H19FN2O5S — CID 2121393

IUPACN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
SMILESCOCc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)oc2ccccc12
InChIInChI=1S/C23H19FN2O5S/c1-30-13-16-15-7-3-5-9-18(15)31-20(16)21(27)25-10-11-26-22(28)19(32-23(26)29)12-14-6-2-4-8-17(14)24/h2-9,12H,10-11,13H2,1H3,(H,25,27)/b19-12+
InChIKeyGYFVETQBCFZPNP-XDHOZWIPSA-N
MW454.48 g/mol
LogP4.18
Rot. Bonds7

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

N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 2121393) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
PubChem CID2121393
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC NameN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
SMILESCOCc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)oc2ccccc12
InChIInChI=1S/C23H19FN2O5S/c1-30-13-16-15-7-3-5-9-18(15)31-20(16)21(27)25-10-11-26-22(28)19(32-23(26)29)12-14-6-2-4-8-17(14)24/h2-9,12H,10-11,13H2,1H3,(H,25,27)/b19-12+
InChIKeyGYFVETQBCFZPNP-XDHOZWIPSA-N
XLogP4.18
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 26184310
3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide
CID 5177160
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
CID 60529913
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 6218335

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide (CID 2121393) is N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide is COCc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)oc2ccccc12.
What is the InChIKey of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The InChIKey is GYFVETQBCFZPNP-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c1-30-13-16-15-7-3-5-9-18(15)31-20(16)21(27)25-10-11-26-22(28)19(32-23(26)29)12-14-6-2-4-8-17(14)24/h2-9,12H,10-11,13H2,1H3,(H,25,27)/b19-12+.
What are the key properties of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2121393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).