3-methylbutyl 1,3-thiazole-5-carboxylate

C9H13NO2S — CID 164887838

IUPAC3-methylbutyl 1,3-thiazole-5-carboxylate
SMILESCC(C)CCOC(=O)c1cncs1
InChIInChI=1S/C9H13NO2S/c1-7(2)3-4-12-9(11)8-5-10-6-13-8/h5-7H,3-4H2,1-2H3
InChIKeyXTNBAXMGCZAWTM-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.35
Rot. Bonds4

About 3-methylbutyl 1,3-thiazole-5-carboxylate

3-methylbutyl 1,3-thiazole-5-carboxylate (PubChem CID 164887838) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-methylbutyl 1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1,3-thiazole-5-carboxylate
PubChem CID164887838
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-methylbutyl 1,3-thiazole-5-carboxylate
SMILESCC(C)CCOC(=O)c1cncs1
InChIInChI=1S/C9H13NO2S/c1-7(2)3-4-12-9(11)8-5-10-6-13-8/h5-7H,3-4H2,1-2H3
InChIKeyXTNBAXMGCZAWTM-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1,3-thiazole-5-carboxylate?
The IUPAC name of 3-methylbutyl 1,3-thiazole-5-carboxylate (CID 164887838) is 3-methylbutyl 1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-methylbutyl 1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-methylbutyl 1,3-thiazole-5-carboxylate is CC(C)CCOC(=O)c1cncs1.
What is the InChIKey of 3-methylbutyl 1,3-thiazole-5-carboxylate?
The InChIKey is XTNBAXMGCZAWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(2)3-4-12-9(11)8-5-10-6-13-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 1,3-thiazole-5-carboxylate?
3-methylbutyl 1,3-thiazole-5-carboxylate has a molecular weight of 199.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 164887838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).