dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate

C13H11NO4S — CID 14546399

IUPACdimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
SMILESCOC(=O)c1nsc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO4S/c1-17-12(15)9-10(13(16)18-2)14-19-11(9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeySTQRJRKINWZXBE-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.38
Rot. Bonds3

About dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate

dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate (PubChem CID 14546399) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
PubChem CID14546399
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namedimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
SMILESCOC(=O)c1nsc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO4S/c1-17-12(15)9-10(13(16)18-2)14-19-11(9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeySTQRJRKINWZXBE-UHFFFAOYSA-N
XLogP2.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
CID 121006068
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
CID 5172041
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837
methyl 3-hydroxy-5-phenylpyridine-2-carboxylate
CID 16681140
methyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045136
methyl 2-benzoyl-4-phenylpyridine-3-carboxylate
CID 67695939
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
CID 177018716
CID 177018716

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate (CID 14546399) is dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate is COC(=O)c1nsc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate?
The InChIKey is STQRJRKINWZXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-17-12(15)9-10(13(16)18-2)14-19-11(9)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate?
dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate is sourced from PubChem (CID 14546399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).