4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole

C16H19Cl2NOS — CID 43169736

IUPAC4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
SMILESCc1cc(Cl)c(C(C)C)cc1OCCc1nc(CCl)cs1
InChIInChI=1S/C16H19Cl2NOS/c1-10(2)13-7-15(11(3)6-14(13)18)20-5-4-16-19-12(8-17)9-21-16/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeySQHDXTYKXFXZRM-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.59
Rot. Bonds6

About 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole (PubChem CID 43169736) has the molecular formula C16H19Cl2NOS and a molecular weight of 344.31 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
PubChem CID43169736
Molecular FormulaC16H19Cl2NOS
Molecular Weight344.31 g/mol
Exact Mass343.06
IUPAC Name4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
SMILESCc1cc(Cl)c(C(C)C)cc1OCCc1nc(CCl)cs1
InChIInChI=1S/C16H19Cl2NOS/c1-10(2)13-7-15(11(3)6-14(13)18)20-5-4-16-19-12(8-17)9-21-16/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeySQHDXTYKXFXZRM-UHFFFAOYSA-N
XLogP5.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.59
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

1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
4-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazole
CID 43138224
4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
CID 63548837
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
CID 107285243
4-(chloromethyl)-2-[3-(2,4-dichlorophenoxy)propyl]-1,3-thiazole
CID 43320175
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
N-[[2-[2-(2,4-dimethylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 82193907
2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82154399
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole (CID 43169736) is 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole is Cc1cc(Cl)c(C(C)C)cc1OCCc1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole?
The InChIKey is SQHDXTYKXFXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NOS/c1-10(2)13-7-15(11(3)6-14(13)18)20-5-4-16-19-12(8-17)9-21-16/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole has a molecular weight of 344.31 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole is sourced from PubChem (CID 43169736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).