[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate

C19H18N2O4S2 — CID 8765688

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cccnc3SC)cs2)c1OC
InChIInChI=1S/C19H18N2O4S2/c1-23-15-8-4-6-13(16(15)24-2)18-21-12(11-27-18)10-25-19(22)14-7-5-9-20-17(14)26-3/h4-9,11H,10H2,1-3H3
InChIKeyXFESZNCKHCVHRS-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.30
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765688) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765688
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cccnc3SC)cs2)c1OC
InChIInChI=1S/C19H18N2O4S2/c1-23-15-8-4-6-13(16(15)24-2)18-21-12(11-27-18)10-25-19(22)14-7-5-9-20-17(14)26-3/h4-9,11H,10H2,1-3H3
InChIKeyXFESZNCKHCVHRS-UHFFFAOYSA-N
XLogP4.30
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885967
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661948
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 31976793
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46645071

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate (CID 8765688) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate is COc1cccc(-c2nc(COC(=O)c3cccnc3SC)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XFESZNCKHCVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-23-15-8-4-6-13(16(15)24-2)18-21-12(11-27-18)10-25-19(22)14-7-5-9-20-17(14)26-3/h4-9,11H,10H2,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).