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

C13H11NO4S — CID 11033155

IUPACdimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate
SMILESCOC(=O)c1snc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO4S/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3
InChIKeyVBGFXPUHVNMJAD-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.38
Rot. Bonds3

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

dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate (PubChem CID 11033155) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate
PubChem CID11033155
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namedimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate
SMILESCOC(=O)c1snc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO4S/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3
InChIKeyVBGFXPUHVNMJAD-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate (CID 11033155) is dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate is COC(=O)c1snc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate?
The InChIKey is VBGFXPUHVNMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3.
What are the key properties of dimethyl 3-phenyl-1,2-thiazole-4,5-dicarboxylate?
dimethyl 3-phenyl-1,2-thiazole-4,5-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 3-phenyl-1,2-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 11033155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).