4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole

C16H20ClNOS — CID 43275214

IUPAC4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
SMILESCCCCCOCc1ccccc1-c1nc(CCl)cs1
InChIInChI=1S/C16H20ClNOS/c1-2-3-6-9-19-11-13-7-4-5-8-15(13)16-18-14(10-17)12-20-16/h4-5,7-8,12H,2-3,6,9-11H2,1H3
InChIKeyHPUUOJIQGAQZIJ-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.26
Rot. Bonds8

About 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole

4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole (PubChem CID 43275214) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
PubChem CID43275214
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
SMILESCCCCCOCc1ccccc1-c1nc(CCl)cs1
InChIInChI=1S/C16H20ClNOS/c1-2-3-6-9-19-11-13-7-4-5-8-15(13)16-18-14(10-17)12-20-16/h4-5,7-8,12H,2-3,6,9-11H2,1H3
InChIKeyHPUUOJIQGAQZIJ-UHFFFAOYSA-N
XLogP5.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.26
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'}

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Related Compounds

4-(chloromethyl)-2-[2-(furan-2-ylmethoxymethyl)phenyl]-1,3-thiazole
CID 43320209
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
4-(chloromethyl)-2-[4-[(2-fluorophenyl)methoxy]butyl]-1,3-thiazole
CID 63935946
N-[4-[[2-[2-[4-[decyl(methyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]-N-methyldecan-1-amine
CID 139954811
4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 43273971
1-(hexoxymethyl)naphthalene
CID 18427527
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63865722
4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
CID 43138294
N-[[2-(pentoxymethyl)phenyl]methyl]cyclopropanamine
CID 62450085
2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396591
2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole
CID 19092711

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole (CID 43275214) is 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole is CCCCCOCc1ccccc1-c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole?
The InChIKey is HPUUOJIQGAQZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-2-3-6-9-19-11-13-7-4-5-8-15(13)16-18-14(10-17)12-20-16/h4-5,7-8,12H,2-3,6,9-11H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole has a molecular weight of 309.86 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 43275214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).