ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate

C13H21NO3S — CID 99604548

IUPACethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1csc([C@H](C)OCC)n1
InChIInChI=1S/C13H21NO3S/c1-6-16-9(3)11-14-10(8-18-11)13(4,5)12(15)17-7-2/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyVMIDZKIGOZRBBA-VIFPVBQESA-N
MW271.38 g/mol
LogP3.08
Rot. Bonds6

About ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate

ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate (PubChem CID 99604548) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
PubChem CID99604548
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Nameethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1csc([C@H](C)OCC)n1
InChIInChI=1S/C13H21NO3S/c1-6-16-9(3)11-14-10(8-18-11)13(4,5)12(15)17-7-2/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyVMIDZKIGOZRBBA-VIFPVBQESA-N
XLogP3.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate (CID 99604548) is ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1csc([C@H](C)OCC)n1.
What is the InChIKey of ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate?
The InChIKey is VMIDZKIGOZRBBA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO3S/c1-6-16-9(3)11-14-10(8-18-11)13(4,5)12(15)17-7-2/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate?
ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate has a molecular weight of 271.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 99604548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).