[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate

C17H17ClN2O3S — CID 134125892

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)C1CNC(C(=O)OCc2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C17H17ClN2O3S/c1-10(21)11-6-15(19-7-11)17(22)23-8-12-9-24-16(20-12)13-4-2-3-5-14(13)18/h2-5,9,11,15,19H,6-8H2,1H3
InChIKeyMTLLACYYKUHMKY-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.07
Rot. Bonds5

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate (PubChem CID 134125892) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate
PubChem CID134125892
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)C1CNC(C(=O)OCc2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C17H17ClN2O3S/c1-10(21)11-6-15(19-7-11)17(22)23-8-12-9-24-16(20-12)13-4-2-3-5-14(13)18/h2-5,9,11,15,19H,6-8H2,1H3
InChIKeyMTLLACYYKUHMKY-UHFFFAOYSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate (CID 134125892) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate is CC(=O)C1CNC(C(=O)OCc2csc(-c3ccccc3Cl)n2)C1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate?
The InChIKey is MTLLACYYKUHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10(21)11-6-15(19-7-11)17(22)23-8-12-9-24-16(20-12)13-4-2-3-5-14(13)18/h2-5,9,11,15,19H,6-8H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134125892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).