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

C20H19NO4S2 — CID 129084113

IUPACethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccns2)c1OC
InChIInChI=1S/C20H19NO4S2/c1-3-25-20(22)18-14(13-27(23)15-7-5-4-6-8-15)9-10-16(19(18)24-2)17-11-12-21-26-17/h4-12H,3,13H2,1-2H3
InChIKeyQPNWODYUOJYJSV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.30
Rot. Bonds7

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

ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate (PubChem CID 129084113) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
PubChem CID129084113
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Nameethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccns2)c1OC
InChIInChI=1S/C20H19NO4S2/c1-3-25-20(22)18-14(13-27(23)15-7-5-4-6-8-15)9-10-16(19(18)24-2)17-11-12-21-26-17/h4-12H,3,13H2,1-2H3
InChIKeyQPNWODYUOJYJSV-UHFFFAOYSA-N
XLogP4.30
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The IUPAC name of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate (CID 129084113) is ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate.
What is the SMILES notation for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The canonical SMILES for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate is CCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccns2)c1OC.
What is the InChIKey of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
The InChIKey is QPNWODYUOJYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-3-25-20(22)18-14(13-27(23)15-7-5-4-6-8-15)9-10-16(19(18)24-2)17-11-12-21-26-17/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate?
ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate has a molecular weight of 401.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoate is sourced from PubChem (CID 129084113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).