[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C21H22N2O4S3 — CID 55448485

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)s1
InChIInChI=1S/C21H22N2O4S3/c1-14(24)22-9-8-16-6-7-19(30-16)18(25)12-27-20(26)17-5-3-2-4-15(17)13-29-21-23-10-11-28-21/h2-7H,8-13H2,1H3,(H,22,24)
InChIKeyRNKLNRNBHKLZEV-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.80
Rot. Bonds9

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55448485) has the molecular formula C21H22N2O4S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55448485
Molecular FormulaC21H22N2O4S3
Molecular Weight462.62 g/mol
Exact Mass462.07
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)s1
InChIInChI=1S/C21H22N2O4S3/c1-14(24)22-9-8-16-6-7-19(30-16)18(25)12-27-20(26)17-5-3-2-4-15(17)13-29-21-23-10-11-28-21/h2-7H,8-13H2,1H3,(H,22,24)
InChIKeyRNKLNRNBHKLZEV-UHFFFAOYSA-N
XLogP3.80
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55448485) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is RNKLNRNBHKLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S3/c1-14(24)22-9-8-16-6-7-19(30-16)18(25)12-27-20(26)17-5-3-2-4-15(17)13-29-21-23-10-11-28-21/h2-7H,8-13H2,1H3,(H,22,24).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 462.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55448485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).