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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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).