ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate

C17H20N2O5S2 — CID 2229763

IUPACethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C17H20N2O5S2/c1-2-24-16(21)10-14-11-25-17(18-14)19-15(20)8-9-26(22,23)12-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12H2,1H3,(H,18,19,20)
InChIKeyKXFVDQJPDGENFS-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.19
Rot. Bonds9

About ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 2229763) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID2229763
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Nameethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C17H20N2O5S2/c1-2-24-16(21)10-14-11-25-17(18-14)19-15(20)8-9-26(22,23)12-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12H2,1H3,(H,18,19,20)
InChIKeyKXFVDQJPDGENFS-UHFFFAOYSA-N
XLogP2.19
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate (CID 2229763) is ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is KXFVDQJPDGENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-2-24-16(21)10-14-11-25-17(18-14)19-15(20)8-9-26(22,23)12-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-benzylsulfonylpropanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2229763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).