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

C20H18N2O5S — CID 30799981

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc(C(N)=O)cc3)cs2)c1OC
InChIInChI=1S/C20H18N2O5S/c1-25-16-5-3-4-15(17(16)26-2)19-22-14(11-28-19)10-27-20(24)13-8-6-12(7-9-13)18(21)23/h3-9,11H,10H2,1-2H3,(H2,21,23)
InChIKeyIMUJLBUMFUUQBS-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.28
Rot. Bonds7

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

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate (PubChem CID 30799981) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
PubChem CID30799981
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc(C(N)=O)cc3)cs2)c1OC
InChIInChI=1S/C20H18N2O5S/c1-25-16-5-3-4-15(17(16)26-2)19-22-14(11-28-19)10-27-20(24)13-8-6-12(7-9-13)18(21)23/h3-9,11H,10H2,1-2H3,(H2,21,23)
InChIKeyIMUJLBUMFUUQBS-UHFFFAOYSA-N
XLogP3.28
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[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 2-hydroxy-5-methoxybenzoate
CID 16542545
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605080
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364416
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765688
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2H-chromene-3-carboxylate
CID 8747046

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate (CID 30799981) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate is COc1cccc(-c2nc(COC(=O)c3ccc(C(N)=O)cc3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate?
The InChIKey is IMUJLBUMFUUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-25-16-5-3-4-15(17(16)26-2)19-22-14(11-28-19)10-27-20(24)13-8-6-12(7-9-13)18(21)23/h3-9,11H,10H2,1-2H3,(H2,21,23).
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate has a molecular weight of 398.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate is sourced from PubChem (CID 30799981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).