[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate

C18H23NO2S — CID 10591595

IUPAC[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate
SMILESCCCCCCC[C@@H](OC(=O)c1ccccc1)c1nccs1
InChIInChI=1S/C18H23NO2S/c1-2-3-4-5-9-12-16(17-19-13-14-22-17)21-18(20)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,2-5,9,12H2,1H3/t16-/m1/s1
InChIKeyQTMVLPYGUAHOQP-MRXNPFEDSA-N
MW317.45 g/mol
LogP5.40
Rot. Bonds9

About [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate

[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate (PubChem CID 10591595) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate
PubChem CID10591595
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate
SMILESCCCCCCC[C@@H](OC(=O)c1ccccc1)c1nccs1
InChIInChI=1S/C18H23NO2S/c1-2-3-4-5-9-12-16(17-19-13-14-22-17)21-18(20)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,2-5,9,12H2,1H3/t16-/m1/s1
InChIKeyQTMVLPYGUAHOQP-MRXNPFEDSA-N
XLogP5.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-Methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide
CID 73350399
1,3-Thiazol-5-ylmethyl benzenecarboxylate
CID 1488956
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] benzoate
CID 5860517
2-(3-Methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate
CID 45269817
4-[(1,3-Thiazol-2-yl)methyl]benzoic acid
CID 79015754
Methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 12991953
Ethyl 4-(1,3-thiazol-2-yl)benzoate
CID 23510389
Ethyl 4-(1,3-thiazol-5-yl)benzoate
CID 68117249
4-[4-[[3-Cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 11959811
Ethyl 3-(1,3-thiazol-2-yl)benzoate
CID 24229479
1-[3-(Trifluoromethyl)phenyl]propyl 2-[hydroxy(1,3-thiazol-2-yl)methyl]prop-2-enoate
CID 57713199
4-[4-[[1-Cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 69618623

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate?
The IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate (CID 10591595) is [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate.
What is the SMILES notation for [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate?
The canonical SMILES for [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate is CCCCCCC[C@@H](OC(=O)c1ccccc1)c1nccs1.
What is the InChIKey of [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate?
The InChIKey is QTMVLPYGUAHOQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-2-3-4-5-9-12-16(17-19-13-14-22-17)21-18(20)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,2-5,9,12H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate?
[(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate has a molecular weight of 317.45 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-thiazol-2-yl)octyl] benzoate is sourced from PubChem (CID 10591595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).