ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate

C22H24BrNO4S — CID 58541545

IUPACethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(CC(=O)Cc2ccc(Br)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H24BrNO4S/c1-2-28-21(26)11-17-13-29-20(24-17)12-18(25)9-15-7-8-16(23)10-19(15)22(27)14-5-3-4-6-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3
InChIKeyPOMMQRYJHLXOOP-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.74
Rot. Bonds9

About ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate (PubChem CID 58541545) has the molecular formula C22H24BrNO4S and a molecular weight of 478.41 g/mol. Its IUPAC name is ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
PubChem CID58541545
Molecular FormulaC22H24BrNO4S
Molecular Weight478.41 g/mol
Exact Mass477.06
IUPAC Nameethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(CC(=O)Cc2ccc(Br)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H24BrNO4S/c1-2-28-21(26)11-17-13-29-20(24-17)12-18(25)9-15-7-8-16(23)10-19(15)22(27)14-5-3-4-6-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3
InChIKeyPOMMQRYJHLXOOP-UHFFFAOYSA-N
XLogP4.74
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate (CID 58541545) is ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(CC(=O)Cc2ccc(Br)cc2C(=O)C2CCCC2)n1.
What is the InChIKey of ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is POMMQRYJHLXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4S/c1-2-28-21(26)11-17-13-29-20(24-17)12-18(25)9-15-7-8-16(23)10-19(15)22(27)14-5-3-4-6-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3.
What are the key properties of ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 478.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 58541545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).