2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole

C18H12BrNS2 — CID 142679329

IUPAC2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
SMILESBrCc1cccc(-c2ccc(-c3nc4ccccc4s3)s2)c1
InChIInChI=1S/C18H12BrNS2/c19-11-12-4-3-5-13(10-12)15-8-9-17(21-15)18-20-14-6-1-2-7-16(14)22-18/h1-10H,11H2
InChIKeyUKXCTHAZBMOHOZ-UHFFFAOYSA-N
MW386.34 g/mol
LogP6.59
Rot. Bonds3

About 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole

2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole (PubChem CID 142679329) has the molecular formula C18H12BrNS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
PubChem CID142679329
Molecular FormulaC18H12BrNS2
Molecular Weight386.34 g/mol
Exact Mass384.96
IUPAC Name2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
SMILESBrCc1cccc(-c2ccc(-c3nc4ccccc4s3)s2)c1
InChIInChI=1S/C18H12BrNS2/c19-11-12-4-3-5-13(10-12)15-8-9-17(21-15)18-20-14-6-1-2-7-16(14)22-18/h1-10H,11H2
InChIKeyUKXCTHAZBMOHOZ-UHFFFAOYSA-N
XLogP6.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.59
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

2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
bromomethylbenzene;2-methyl-1,3-benzothiazole
CID 161475855
2-(3-isocyanatophenyl)-1,3-benzothiazole
CID 169353182
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[3-(bromomethyl)phenyl]-4-chloroquinoline
CID 11809748
(4S)-5-amino-4-[[(2S)-2-[3-[4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 71075888

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole (CID 142679329) is 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole is BrCc1cccc(-c2ccc(-c3nc4ccccc4s3)s2)c1.
What is the InChIKey of 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole?
The InChIKey is UKXCTHAZBMOHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNS2/c19-11-12-4-3-5-13(10-12)15-8-9-17(21-15)18-20-14-6-1-2-7-16(14)22-18/h1-10H,11H2.
What are the key properties of 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole?
2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole has a molecular weight of 386.34 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 142679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).