ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate

C20H19NO5S2 — CID 67107449

IUPACethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccns2)c1OC
InChIInChI=1S/C20H19NO5S2/c1-3-26-20(22)18-14(13-28(23,24)15-7-5-4-6-8-15)9-10-16(19(18)25-2)17-11-12-21-27-17/h4-12H,3,13H2,1-2H3
InChIKeyKTSQQYWUWRLXPF-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.97
Rot. Bonds7

About ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate

ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate (PubChem CID 67107449) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
PubChem CID67107449
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Nameethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccns2)c1OC
InChIInChI=1S/C20H19NO5S2/c1-3-26-20(22)18-14(13-28(23,24)15-7-5-4-6-8-15)9-10-16(19(18)25-2)17-11-12-21-27-17/h4-12H,3,13H2,1-2H3
InChIKeyKTSQQYWUWRLXPF-UHFFFAOYSA-N
XLogP3.97
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The IUPAC name of ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate (CID 67107449) is ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate.
What is the SMILES notation for ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The canonical SMILES for ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate is CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccns2)c1OC.
What is the InChIKey of ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The InChIKey is KTSQQYWUWRLXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-3-26-20(22)18-14(13-28(23,24)15-7-5-4-6-8-15)9-10-16(19(18)25-2)17-11-12-21-27-17/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate is sourced from PubChem (CID 67107449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).