2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate

C8H11NO3S — CID 123652281

IUPAC2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate
SMILESCC(C)COC(=O)c1csc(=O)[nH]1
InChIInChI=1S/C8H11NO3S/c1-5(2)3-12-7(10)6-4-13-8(11)9-6/h4-5H,3H2,1-2H3,(H,9,11)
InChIKeyOHBJSPGUGGCMGI-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.25
Rot. Bonds3

About 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate

2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate (PubChem CID 123652281) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate
PubChem CID123652281
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate
SMILESCC(C)COC(=O)c1csc(=O)[nH]1
InChIInChI=1S/C8H11NO3S/c1-5(2)3-12-7(10)6-4-13-8(11)9-6/h4-5H,3H2,1-2H3,(H,9,11)
InChIKeyOHBJSPGUGGCMGI-UHFFFAOYSA-N
XLogP1.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate (CID 123652281) is 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate is CC(C)COC(=O)c1csc(=O)[nH]1.
What is the InChIKey of 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate?
The InChIKey is OHBJSPGUGGCMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(2)3-12-7(10)6-4-13-8(11)9-6/h4-5H,3H2,1-2H3,(H,9,11).
What are the key properties of 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate?
2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123652281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).