ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate

C9H13NO2S — CID 13015600

IUPACethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1C(C)C
InChIInChI=1S/C9H13NO2S/c1-4-12-9(11)8-7(6(2)3)10-5-13-8/h5-6H,4H2,1-3H3
InChIKeyQUMFJYBJMPXPBS-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.44
Rot. Bonds3

About ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate

ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 13015600) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID13015600
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Nameethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1C(C)C
InChIInChI=1S/C9H13NO2S/c1-4-12-9(11)8-7(6(2)3)10-5-13-8/h5-6H,4H2,1-3H3
InChIKeyQUMFJYBJMPXPBS-UHFFFAOYSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate (CID 13015600) is ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1C(C)C.
What is the InChIKey of ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is QUMFJYBJMPXPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-12-9(11)8-7(6(2)3)10-5-13-8/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 199.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13015600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).