methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate

C19H17NO4S2 — CID 129083926

IUPACmethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cnsc2)c1OC
InChIInChI=1S/C19H17NO4S2/c1-23-18-16(14-10-20-25-11-14)9-8-13(17(18)19(21)24-2)12-26(22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyKEZLXOVEJROEGS-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.91
Rot. Bonds6

About methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate

methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate (PubChem CID 129083926) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
PubChem CID129083926
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Namemethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cnsc2)c1OC
InChIInChI=1S/C19H17NO4S2/c1-23-18-16(14-10-20-25-11-14)9-8-13(17(18)19(21)24-2)12-26(22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyKEZLXOVEJROEGS-UHFFFAOYSA-N
XLogP3.91
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The IUPAC name of methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate (CID 129083926) is methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate.
What is the SMILES notation for methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The canonical SMILES for methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate is COC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cnsc2)c1OC.
What is the InChIKey of methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The InChIKey is KEZLXOVEJROEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-23-18-16(14-10-20-25-11-14)9-8-13(17(18)19(21)24-2)12-26(22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate has a molecular weight of 387.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate is sourced from PubChem (CID 129083926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).