ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate

C14H18BrNO2S — CID 86720192

IUPACethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESC=C(c1ncc(Br)s1)C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H18BrNO2S/c1-3-18-14(17)11-6-4-10(5-7-11)9(2)13-16-8-12(15)19-13/h8,10-11H,2-7H2,1H3
InChIKeyVUPOZBGRTPVMLR-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.29
Rot. Bonds4

About ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate

ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 86720192) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate
PubChem CID86720192
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESC=C(c1ncc(Br)s1)C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H18BrNO2S/c1-3-18-14(17)11-6-4-10(5-7-11)9(2)13-16-8-12(15)19-13/h8,10-11H,2-7H2,1H3
InChIKeyVUPOZBGRTPVMLR-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate (CID 86720192) is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate is C=C(c1ncc(Br)s1)C1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is VUPOZBGRTPVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-3-18-14(17)11-6-4-10(5-7-11)9(2)13-16-8-12(15)19-13/h8,10-11H,2-7H2,1H3.
What are the key properties of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate?
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 344.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86720192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).