4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole

C13H12BrCl2NS — CID 79453419

IUPAC4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
SMILESClCC(CCl)(Cc1cscn1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrCl2NS/c14-11-3-1-10(2-4-11)13(7-15,8-16)5-12-6-18-9-17-12/h1-4,6,9H,5,7-8H2
InChIKeySTMAZEAWURBTCE-UHFFFAOYSA-N
MW365.12 g/mol
LogP4.86
Rot. Bonds5

About 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole

4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole (PubChem CID 79453419) has the molecular formula C13H12BrCl2NS and a molecular weight of 365.12 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
PubChem CID79453419
Molecular FormulaC13H12BrCl2NS
Molecular Weight365.12 g/mol
Exact Mass362.93
IUPAC Name4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
SMILESClCC(CCl)(Cc1cscn1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrCl2NS/c14-11-3-1-10(2-4-11)13(7-15,8-16)5-12-6-18-9-17-12/h1-4,6,9H,5,7-8H2
InChIKeySTMAZEAWURBTCE-UHFFFAOYSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-thiazole
CID 79448261
4-(2,2,2-trichloroethyl)-1,3-thiazole
CID 90764072
5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
CID 79453251
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole
CID 79455418
4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole
CID 79447024
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
CID 79454018
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
CID 79453821
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782
4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63823547
4-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3-thiazole
CID 54942438
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole?
The IUPAC name of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole (CID 79453419) is 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole is ClCC(CCl)(Cc1cscn1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole?
The InChIKey is STMAZEAWURBTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NS/c14-11-3-1-10(2-4-11)13(7-15,8-16)5-12-6-18-9-17-12/h1-4,6,9H,5,7-8H2.
What are the key properties of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole?
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole has a molecular weight of 365.12 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole is sourced from PubChem (CID 79453419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).