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

C16H24BrNO3S — CID 71023403

IUPACethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(c2ncc(Br)s2)C(C)C)CC1
InChIInChI=1S/C16H24BrNO3S/c1-4-21-14(19)11-5-7-12(8-6-11)16(20,10(2)3)15-18-9-13(17)22-15/h9-12,20H,4-8H2,1-3H3
InChIKeyYVUXIRPFDMSIHS-UHFFFAOYSA-N
MW390.34 g/mol
LogP4.12
Rot. Bonds5

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

ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate (PubChem CID 71023403) has the molecular formula C16H24BrNO3S and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate
PubChem CID71023403
Molecular FormulaC16H24BrNO3S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(c2ncc(Br)s2)C(C)C)CC1
InChIInChI=1S/C16H24BrNO3S/c1-4-21-14(19)11-5-7-12(8-6-11)16(20,10(2)3)15-18-9-13(17)22-15/h9-12,20H,4-8H2,1-3H3
InChIKeyYVUXIRPFDMSIHS-UHFFFAOYSA-N
XLogP4.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]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)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate (CID 71023403) is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(O)(c2ncc(Br)s2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate?
The InChIKey is YVUXIRPFDMSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3S/c1-4-21-14(19)11-5-7-12(8-6-11)16(20,10(2)3)15-18-9-13(17)22-15/h9-12,20H,4-8H2,1-3H3.
What are the key properties of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate?
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71023403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).