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

C16H18N2O5S2 — CID 1094090

IUPACethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O5S2/c1-2-23-15(20)8-13-9-24-16(17-13)18-14(19)11-25(21,22)10-12-6-4-3-5-7-12/h3-7,9H,2,8,10-11H2,1H3,(H,17,18,19)
InChIKeyYHDAUWWEAKUZCL-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.80
Rot. Bonds8

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

ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 1094090) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID1094090
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O5S2/c1-2-23-15(20)8-13-9-24-16(17-13)18-14(19)11-25(21,22)10-12-6-4-3-5-7-12/h3-7,9H,2,8,10-11H2,1H3,(H,17,18,19)
InChIKeyYHDAUWWEAKUZCL-UHFFFAOYSA-N
XLogP1.80
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate (CID 1094090) is ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YHDAUWWEAKUZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-2-23-15(20)8-13-9-24-16(17-13)18-14(19)11-25(21,22)10-12-6-4-3-5-7-12/h3-7,9H,2,8,10-11H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 382.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-benzylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).