methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate

C16H17NO4S — CID 12991953

IUPACmethyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(=O)c2ccccc2)C(C)C)n1
InChIInChI=1S/C16H17NO4S/c1-10(2)13(14-17-12(9-22-14)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-10,13H,1-3H3
InChIKeyLLRRMBLDAGRENA-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.48
Rot. Bonds5

About methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 12991953) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID12991953
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(=O)c2ccccc2)C(C)C)n1
InChIInChI=1S/C16H17NO4S/c1-10(2)13(14-17-12(9-22-14)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-10,13H,1-3H3
InChIKeyLLRRMBLDAGRENA-UHFFFAOYSA-N
XLogP3.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 12991953) is methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(OC(=O)c2ccccc2)C(C)C)n1.
What is the InChIKey of methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LLRRMBLDAGRENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10(2)13(14-17-12(9-22-14)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-10,13H,1-3H3.
What are the key properties of methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 12991953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).