[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

C22H22FN3O5S — CID 55321837

IUPAC[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
SMILESCC(=O)N(c1nc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cs1)c1ccccc1F
InChIInChI=1S/C22H22FN3O5S/c1-13(27)26(18-9-5-4-8-17(18)23)22-24-14(12-32-22)11-31-19(28)10-25-20(29)15-6-2-3-7-16(15)21(25)30/h4-5,8-9,12,15-16H,2-3,6-7,10-11H2,1H3
InChIKeyPSHQHNZPNGOOFJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.19
Rot. Bonds6

About [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

[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 (PubChem CID 55321837) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID55321837
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name[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
SMILESCC(=O)N(c1nc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cs1)c1ccccc1F
InChIInChI=1S/C22H22FN3O5S/c1-13(27)26(18-9-5-4-8-17(18)23)22-24-14(12-32-22)11-31-19(28)10-25-20(29)15-6-2-3-7-16(15)21(25)30/h4-5,8-9,12,15-16H,2-3,6-7,10-11H2,1H3
InChIKeyPSHQHNZPNGOOFJ-UHFFFAOYSA-N
XLogP3.19
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

2-{3-[4,7-Difluoro-2-(4-fluoro-benzyl)-3-oxo-2,3-dihydro-1H-isoindol-1-yl]-propionylamino}thiazole-4-carboxylic acid ethyl ester
CID 58869829
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 3886677
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7957980
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate
CID 8553840
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 8589700
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate
CID 8612720
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003616
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-acetylpiperidine-4-carboxylate
CID 9534266
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932746
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932747
[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 16349084
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 16371220

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)N(c1nc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cs1)c1ccccc1F.
What is the InChIKey of [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?
The InChIKey is PSHQHNZPNGOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-13(27)26(18-9-5-4-8-17(18)23)22-24-14(12-32-22)11-31-19(28)10-25-20(29)15-6-2-3-7-16(15)21(25)30/h4-5,8-9,12,15-16H,2-3,6-7,10-11H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 459.50 g/mol, XLogP of 3.19, 6 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 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55321837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).