2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

C17H22ClNOS — CID 107667094

IUPAC2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)c1ccc(OCCCc2nc(CCl)cs2)cc1
InChIInChI=1S/C17H22ClNOS/c1-3-13(2)14-6-8-16(9-7-14)20-10-4-5-17-19-15(11-18)12-21-17/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyFEGJNCPYFCNMNK-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.41
Rot. Bonds8

About 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 107667094) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID107667094
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)c1ccc(OCCCc2nc(CCl)cs2)cc1
InChIInChI=1S/C17H22ClNOS/c1-3-13(2)14-6-8-16(9-7-14)20-10-4-5-17-19-15(11-18)12-21-17/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyFEGJNCPYFCNMNK-UHFFFAOYSA-N
XLogP5.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole 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

4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
CID 43320155
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
4-(chloromethyl)-2-[3-(2-methylpropoxy)propyl]-1,3-thiazole
CID 43138174
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
4-(chloromethyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1,3-thiazole
CID 63549707
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320173
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-[4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]propan-1-amine
CID 61487377
N-[[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 82193942

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (CID 107667094) is 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is CCC(C)c1ccc(OCCCc2nc(CCl)cs2)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is FEGJNCPYFCNMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-3-13(2)14-6-8-16(9-7-14)20-10-4-5-17-19-15(11-18)12-21-17/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 323.89 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 107667094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).