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

C14H16N2O6S3 — CID 10135859

IUPACethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H16N2O6S3/c1-3-22-13(17)8-10-9-23-14(15-10)16-25(20,21)12-6-4-11(5-7-12)24(2,18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyOGXYMEROVHKCKW-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.45
Rot. Bonds7

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

ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 10135859) has the molecular formula C14H16N2O6S3 and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID10135859
Molecular FormulaC14H16N2O6S3
Molecular Weight404.49 g/mol
Exact Mass404.02
IUPAC Nameethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H16N2O6S3/c1-3-22-13(17)8-10-9-23-14(15-10)16-25(20,21)12-6-4-11(5-7-12)24(2,18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyOGXYMEROVHKCKW-UHFFFAOYSA-N
XLogP1.45
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 10135859) is ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OGXYMEROVHKCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S3/c1-3-22-13(17)8-10-9-23-14(15-10)16-25(20,21)12-6-4-11(5-7-12)24(2,18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 404.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 10135859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).