2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate

C13H19NO3S — CID 75499551

IUPAC2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCC(C)(C)OC(=O)c1cnc(C2CCCO2)s1
InChIInChI=1S/C13H19NO3S/c1-4-13(2,3)17-12(15)10-8-14-11(18-10)9-6-5-7-16-9/h8-9H,4-7H2,1-3H3
InChIKeyREPCSBPPASOKGW-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.34
Rot. Bonds4

About 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate

2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 75499551) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID75499551
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCC(C)(C)OC(=O)c1cnc(C2CCCO2)s1
InChIInChI=1S/C13H19NO3S/c1-4-13(2,3)17-12(15)10-8-14-11(18-10)9-6-5-7-16-9/h8-9H,4-7H2,1-3H3
InChIKeyREPCSBPPASOKGW-UHFFFAOYSA-N
XLogP3.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate (CID 75499551) is 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate is CCC(C)(C)OC(=O)c1cnc(C2CCCO2)s1.
What is the InChIKey of 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is REPCSBPPASOKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-13(2,3)17-12(15)10-8-14-11(18-10)9-6-5-7-16-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75499551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).