2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole

C16H13BrClNOS — CID 63549535

IUPAC2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCOc2ccc3ccccc3c2Br)n1
InChIInChI=1S/C16H13BrClNOS/c17-16-13-4-2-1-3-11(13)5-6-14(16)20-8-7-15-19-12(9-18)10-21-15/h1-6,10H,7-9H2
InChIKeyYLELVHYRQFTJOT-UHFFFAOYSA-N
MW382.71 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole

2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 63549535) has the molecular formula C16H13BrClNOS and a molecular weight of 382.71 g/mol. Its IUPAC name is 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID63549535
Molecular FormulaC16H13BrClNOS
Molecular Weight382.71 g/mol
Exact Mass380.96
IUPAC Name2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCOc2ccc3ccccc3c2Br)n1
InChIInChI=1S/C16H13BrClNOS/c17-16-13-4-2-1-3-11(13)5-6-14(16)20-8-7-15-19-12(9-18)10-21-15/h1-6,10H,7-9H2
InChIKeyYLELVHYRQFTJOT-UHFFFAOYSA-N
XLogP5.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 43138117
4-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazole
CID 43138224
3-(1-bromonaphthalen-2-yl)oxy-6-(chloromethyl)pyridazine
CID 61268643
4-(chloromethyl)-2-[2-(1-phenylethoxy)ethyl]-1,3-thiazole
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4-(chloromethyl)-2-[3-(2,4-dichlorophenoxy)propyl]-1,3-thiazole
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[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82104670
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
4-(chloromethyl)-2-[3-(2,3-difluorophenoxy)propyl]-1,3-thiazole
CID 63038533
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320173
1-bromo-2-nonoxynaphthalene
CID 63529773
2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole
CID 80617745
[2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-4-yl]methanol
CID 82154533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole (CID 63549535) is 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCOc2ccc3ccccc3c2Br)n1.
What is the InChIKey of 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is YLELVHYRQFTJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNOS/c17-16-13-4-2-1-3-11(13)5-6-14(16)20-8-7-15-19-12(9-18)10-21-15/h1-6,10H,7-9H2.
What are the key properties of 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole?
2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 382.71 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromonaphthalen-2-yl)oxyethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 63549535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).