[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

C21H17FN2O4S — CID 42982442

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN2O4S/c22-14-5-3-11(4-6-14)19-23-15(10-29-19)9-28-16(25)8-24-20(26)17-12-1-2-13(7-12)18(17)21(24)27/h1-6,10,12-13,17-18H,7-9H2
InChIKeyDSGICWCJUCANLH-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.80
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (PubChem CID 42982442) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
PubChem CID42982442
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN2O4S/c22-14-5-3-11(4-6-14)19-23-15(10-29-19)9-28-16(25)8-24-20(26)17-12-1-2-13(7-12)18(17)21(24)27/h1-6,10,12-13,17-18H,7-9H2
InChIKeyDSGICWCJUCANLH-UHFFFAOYSA-N
XLogP2.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98700383
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47094202
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
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[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(1H-indol-3-yl)acetate
CID 8892468
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
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[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
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[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (CID 42982442) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The InChIKey is DSGICWCJUCANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c22-14-5-3-11(4-6-14)19-23-15(10-29-19)9-28-16(25)8-24-20(26)17-12-1-2-13(7-12)18(17)21(24)27/h1-6,10,12-13,17-18H,7-9H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate has a molecular weight of 412.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is sourced from PubChem (CID 42982442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).