2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole

C16H9Cl4NS — CID 57435542

IUPAC2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole
SMILESClCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H9Cl4NS/c17-8-14-21-15(9-1-3-10(18)4-2-9)16(22-14)12-6-5-11(19)7-13(12)20/h1-7H,8H2
InChIKeyUNIKKVAZTFWSQU-UHFFFAOYSA-N
MW389.13 g/mol
LogP7.18
Rot. Bonds3

About 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole

2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole (PubChem CID 57435542) has the molecular formula C16H9Cl4NS and a molecular weight of 389.13 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole
PubChem CID57435542
Molecular FormulaC16H9Cl4NS
Molecular Weight389.13 g/mol
Exact Mass386.92
IUPAC Name2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole
SMILESClCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H9Cl4NS/c17-8-14-21-15(9-1-3-10(18)4-2-9)16(22-14)12-6-5-11(19)7-13(12)20/h1-7H,8H2
InChIKeyUNIKKVAZTFWSQU-UHFFFAOYSA-N
XLogP7.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.13
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole?
The IUPAC name of 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole (CID 57435542) is 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole is ClCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole?
The InChIKey is UNIKKVAZTFWSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4NS/c17-8-14-21-15(9-1-3-10(18)4-2-9)16(22-14)12-6-5-11(19)7-13(12)20/h1-7H,8H2.
What are the key properties of 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole?
2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole has a molecular weight of 389.13 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole is sourced from PubChem (CID 57435542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).