2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole

C16H20ClNOS — CID 114484394

IUPAC2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)OCc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C16H20ClNOS/c1-4-12(3)19-9-14-6-5-13(7-11(14)2)16-18-15(8-17)10-20-16/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyUHNRZOPUJQYHLR-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole

2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 114484394) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID114484394
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)OCc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C16H20ClNOS/c1-4-12(3)19-9-14-6-5-13(7-11(14)2)16-18-15(8-17)10-20-16/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyUHNRZOPUJQYHLR-UHFFFAOYSA-N
XLogP5.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
CID 114484404
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
CID 114484422
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
CID 116888966
4-(chloromethyl)-2-(2,3,5,6-tetramethylphenyl)-1,3-thiazole
CID 82091892
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
CID 43143705
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
2-(3-chloro-5-fluorophenyl)-4-(chloromethyl)-1,3-thiazole
CID 114453845
[2-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
CID 82383295
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 107923260
4-(chloromethyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 43322647
4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole
CID 66276349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole (CID 114484394) is 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole is CCC(C)OCc1ccc(-c2nc(CCl)cs2)cc1C.
What is the InChIKey of 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is UHNRZOPUJQYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-4-12(3)19-9-14-6-5-13(7-11(14)2)16-18-15(8-17)10-20-16/h5-7,10,12H,4,8-9H2,1-3H3.
What are the key properties of 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole?
2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 309.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 114484394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).