dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate

C20H17NO4S — CID 134511518

IUPACdibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
SMILESCc1nsc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C20H17NO4S/c1-14-17(19(22)24-12-15-8-4-2-5-9-15)18(26-21-14)20(23)25-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyQDHVROANVRCJFY-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.17
Rot. Bonds6

About dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate

dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate (PubChem CID 134511518) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
PubChem CID134511518
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namedibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
SMILESCc1nsc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C20H17NO4S/c1-14-17(19(22)24-12-15-8-4-2-5-9-15)18(26-21-14)20(23)25-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyQDHVROANVRCJFY-UHFFFAOYSA-N
XLogP4.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
(4-chlorophenyl)methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 78915343
benzyl 3,5-dimethylbenzoate
CID 54359872
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl benzoate
CID 2345
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate?
The IUPAC name of dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate (CID 134511518) is dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate.
What is the SMILES notation for dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate?
The canonical SMILES for dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate is Cc1nsc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate?
The InChIKey is QDHVROANVRCJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-14-17(19(22)24-12-15-8-4-2-5-9-15)18(26-21-14)20(23)25-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate?
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 134511518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).