5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole

C14H14BrCl2NS — CID 79453857

IUPAC5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2ccccc2Br)s1
InChIInChI=1S/C14H14BrCl2NS/c1-10-18-7-11(19-10)6-14(8-16,9-17)12-4-2-3-5-13(12)15/h2-5,7H,6,8-9H2,1H3
InChIKeyVOPYFHSCCZLBAP-UHFFFAOYSA-N
MW379.15 g/mol
LogP5.17
Rot. Bonds5

About 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole

5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole (PubChem CID 79453857) has the molecular formula C14H14BrCl2NS and a molecular weight of 379.15 g/mol. Its IUPAC name is 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole
PubChem CID79453857
Molecular FormulaC14H14BrCl2NS
Molecular Weight379.15 g/mol
Exact Mass376.94
IUPAC Name5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CCl)(CCl)c2ccccc2Br)s1
InChIInChI=1S/C14H14BrCl2NS/c1-10-18-7-11(19-10)6-14(8-16,9-17)12-4-2-3-5-13(12)15/h2-5,7H,6,8-9H2,1H3
InChIKeyVOPYFHSCCZLBAP-UHFFFAOYSA-N
XLogP5.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.15
LogP ≤ 55.17
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

5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methyl-1,3-thiazole
CID 79446966
[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-trimethylsilane
CID 106324314
5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole
CID 66047850
1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453768
(1R)-1-(2-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81379629
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
1-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864007
5-(bromomethyl)-2-methyl-1,3-thiazole
CID 55250786
3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine
CID 104813489
5-[2,2-bis(bromomethyl)butyl]-2-methyl-1,3-thiazole
CID 79456438
(2-methyl-1,3-thiazol-5-yl)methanethiol
CID 82514756
5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole
CID 66042860

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole (CID 79453857) is 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole is Cc1ncc(CC(CCl)(CCl)c2ccccc2Br)s1.
What is the InChIKey of 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole?
The InChIKey is VOPYFHSCCZLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NS/c1-10-18-7-11(19-10)6-14(8-16,9-17)12-4-2-3-5-13(12)15/h2-5,7H,6,8-9H2,1H3.
What are the key properties of 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole?
5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole has a molecular weight of 379.15 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79453857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).