2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole

C15H17BrClNOS — CID 82823971

IUPAC2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCCOCc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrClNOS/c16-13-5-3-4-12(8-13)10-19-7-2-1-6-15-18-14(9-17)11-20-15/h3-5,8,11H,1-2,6-7,9-10H2
InChIKeyQCSBCPWTFLZZFR-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.18
Rot. Bonds8

About 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole

2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 82823971) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID82823971
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC Name2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCCOCc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrClNOS/c16-13-5-3-4-12(8-13)10-19-7-2-1-6-15-18-14(9-17)11-20-15/h3-5,8,11H,1-2,6-7,9-10H2
InChIKeyQCSBCPWTFLZZFR-UHFFFAOYSA-N
XLogP5.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.18
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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Related Compounds

4-(chloromethyl)-2-[2-[(3-chlorophenyl)methoxy]ethyl]-1,3-thiazole
CID 65126386
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320173
[4-[(3-bromophenyl)methoxymethyl]-1,3-thiazol-2-yl]methanamine
CID 82831486
4-(chloromethyl)-2-[4-[(2-fluorophenyl)methoxy]butyl]-1,3-thiazole
CID 63935946
1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
CID 107285243
N-[[4-[(3-bromophenyl)methoxymethyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 82831557
4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxy)butyl]-1,3-thiazole
CID 54966697
1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
CID 61416017
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
N-[[4-[(3-bromophenyl)methoxymethyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 82808402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole (CID 82823971) is 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCCCOCc2cccc(Br)c2)n1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is QCSBCPWTFLZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c16-13-5-3-4-12(8-13)10-19-7-2-1-6-15-18-14(9-17)11-20-15/h3-5,8,11H,1-2,6-7,9-10H2.
What are the key properties of 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole?
2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 374.73 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 82823971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).