4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole

C15H17Cl2NOS — CID 63548837

IUPAC4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
SMILESCc1ccc(Cl)c(OCCCCc2nc(CCl)cs2)c1
InChIInChI=1S/C15H17Cl2NOS/c1-11-5-6-13(17)14(8-11)19-7-3-2-4-15-18-12(9-16)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeySOOPFCSJCLTEQY-UHFFFAOYSA-N
MW330.28 g/mol
LogP5.25
Rot. Bonds7

About 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole

4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole (PubChem CID 63548837) has the molecular formula C15H17Cl2NOS and a molecular weight of 330.28 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
PubChem CID63548837
Molecular FormulaC15H17Cl2NOS
Molecular Weight330.28 g/mol
Exact Mass329.04
IUPAC Name4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
SMILESCc1ccc(Cl)c(OCCCCc2nc(CCl)cs2)c1
InChIInChI=1S/C15H17Cl2NOS/c1-11-5-6-13(17)14(8-11)19-7-3-2-4-15-18-12(9-16)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeySOOPFCSJCLTEQY-UHFFFAOYSA-N
XLogP5.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.28
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole (CID 63548837) is 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole is Cc1ccc(Cl)c(OCCCCc2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole?
The InChIKey is SOOPFCSJCLTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NOS/c1-11-5-6-13(17)14(8-11)19-7-3-2-4-15-18-12(9-16)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole?
4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole has a molecular weight of 330.28 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole is sourced from PubChem (CID 63548837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).