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

C14H20BrNO3S — CID 70984328

IUPAC4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(O)(c1ncc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20BrNO3S/c1-8(2)14(19,13-16-7-11(15)20-13)10-5-3-9(4-6-10)12(17)18/h7-10,19H,3-6H2,1-2H3,(H,17,18)
InChIKeyIGKVBLZOHDAAOB-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.64
Rot. Bonds4

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

4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid (PubChem CID 70984328) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
PubChem CID70984328
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(O)(c1ncc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20BrNO3S/c1-8(2)14(19,13-16-7-11(15)20-13)10-5-3-9(4-6-10)12(17)18/h7-10,19H,3-6H2,1-2H3,(H,17,18)
InChIKeyIGKVBLZOHDAAOB-UHFFFAOYSA-N
XLogP3.64
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid 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 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid (CID 70984328) is 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid is CC(C)C(O)(c1ncc(Br)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The InChIKey is IGKVBLZOHDAAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-8(2)14(19,13-16-7-11(15)20-13)10-5-3-9(4-6-10)12(17)18/h7-10,19H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid has a molecular weight of 362.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70984328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).