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

C19H17NO5S2 — CID 67107511

IUPACmethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2cnsc2)c1OC
InChIInChI=1S/C19H17NO5S2/c1-24-18-16(14-10-20-26-11-14)9-8-13(17(18)19(21)25-2)12-27(22,23)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyBSWXNPWBMRTTNP-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds6

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

methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate (PubChem CID 67107511) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
PubChem CID67107511
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Namemethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2cnsc2)c1OC
InChIInChI=1S/C19H17NO5S2/c1-24-18-16(14-10-20-26-11-14)9-8-13(17(18)19(21)25-2)12-27(22,23)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyBSWXNPWBMRTTNP-UHFFFAOYSA-N
XLogP3.58
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The IUPAC name of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate (CID 67107511) is methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate.
What is the SMILES notation for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The canonical SMILES for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate is COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2cnsc2)c1OC.
What is the InChIKey of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
The InChIKey is BSWXNPWBMRTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-24-18-16(14-10-20-26-11-14)9-8-13(17(18)19(21)25-2)12-27(22,23)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate?
methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate has a molecular weight of 403.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-4-yl)benzoate is sourced from PubChem (CID 67107511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).