ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate

C11H19NO2S — CID 143401318

IUPACethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
SMILESCC.CCOC(=O)c1nc(C(C)C)cs1
InChIInChI=1S/C9H13NO2S.C2H6/c1-4-12-9(11)8-10-7(5-13-8)6(2)3;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyFQMMHVDKQCVFBR-UHFFFAOYSA-N
MW229.34 g/mol
LogP3.47
Rot. Bonds3

About ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate

ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate (PubChem CID 143401318) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
PubChem CID143401318
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
SMILESCC.CCOC(=O)c1nc(C(C)C)cs1
InChIInChI=1S/C9H13NO2S.C2H6/c1-4-12-9(11)8-10-7(5-13-8)6(2)3;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyFQMMHVDKQCVFBR-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate (CID 143401318) is ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate is CC.CCOC(=O)c1nc(C(C)C)cs1.
What is the InChIKey of ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The InChIKey is FQMMHVDKQCVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C2H6/c1-4-12-9(11)8-10-7(5-13-8)6(2)3;1-2/h5-6H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate?
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 143401318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).