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

C12H14BrNO2S — CID 89158680

IUPAC4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(c1ncc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H14BrNO2S/c1-7(11-14-6-10(13)17-11)8-2-4-9(5-3-8)12(15)16/h6,8-9H,1-5H2,(H,15,16)
InChIKeyYVIYHMVVTVQUPN-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.81
Rot. Bonds3

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

4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid (PubChem CID 89158680) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid
PubChem CID89158680
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(c1ncc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H14BrNO2S/c1-7(11-14-6-10(13)17-11)8-2-4-9(5-3-8)12(15)16/h6,8-9H,1-5H2,(H,15,16)
InChIKeyYVIYHMVVTVQUPN-UHFFFAOYSA-N
XLogP3.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid (CID 89158680) is 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid is C=C(c1ncc(Br)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid?
The InChIKey is YVIYHMVVTVQUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-7(11-14-6-10(13)17-11)8-2-4-9(5-3-8)12(15)16/h6,8-9H,1-5H2,(H,15,16).
What are the key properties of 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid?
4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89158680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).