[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C24H20FN3O5S — CID 27703996

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cs1)c1ccccc1F
InChIInChI=1S/C24H20FN3O5S/c1-15(29)28(20-5-3-2-4-19(20)25)24-26-18(14-34-24)13-33-23(32)17-8-6-16(7-9-17)12-27-21(30)10-11-22(27)31/h2-9,14H,10-13H2,1H3
InChIKeySBEWOZGDRHGFED-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.97
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 27703996) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID27703996
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cs1)c1ccccc1F
InChIInChI=1S/C24H20FN3O5S/c1-15(29)28(20-5-3-2-4-19(20)25)24-26-18(14-34-24)13-33-23(32)17-8-6-16(7-9-17)12-27-21(30)10-11-22(27)31/h2-9,14H,10-13H2,1H3
InChIKeySBEWOZGDRHGFED-UHFFFAOYSA-N
XLogP3.97
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 41470422
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
CID 55442289
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321837
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-ylbenzoate
CID 7969107
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188985

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 27703996) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(=O)N(c1nc(COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is SBEWOZGDRHGFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-15(29)28(20-5-3-2-4-19(20)25)24-26-18(14-34-24)13-33-23(32)17-8-6-16(7-9-17)12-27-21(30)10-11-22(27)31/h2-9,14H,10-13H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27703996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).