ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate

C13H17NO2S — CID 118561990

IUPACethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(c2nccs2)CC1
InChIInChI=1S/C13H17NO2S/c1-2-16-12(15)9-10-3-5-11(6-4-10)13-14-7-8-17-13/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyMMBQFUSBYUDNDG-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate

ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate (PubChem CID 118561990) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate
PubChem CID118561990
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(c2nccs2)CC1
InChIInChI=1S/C13H17NO2S/c1-2-16-12(15)9-10-3-5-11(6-4-10)13-14-7-8-17-13/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyMMBQFUSBYUDNDG-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate (CID 118561990) is ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate is CCOC(=O)CC1CC=C(c2nccs2)CC1.
What is the InChIKey of ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate?
The InChIKey is MMBQFUSBYUDNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-12(15)9-10-3-5-11(6-4-10)13-14-7-8-17-13/h5,7-8,10H,2-4,6,9H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate?
ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate has a molecular weight of 251.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 118561990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).