2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole

C16H10BrNOS3 — CID 46885194

IUPAC2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-c4ccc(Br)s4)s3)sc2c1
InChIInChI=1S/C16H10BrNOS3/c1-19-9-2-3-10-14(8-9)22-16(18-10)13-5-4-11(20-13)12-6-7-15(17)21-12/h2-8H,1H3
InChIKeySBJUWDBIFWUNGU-UHFFFAOYSA-N
MW408.37 g/mol
LogP6.52
Rot. Bonds3

About 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole

2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole (PubChem CID 46885194) has the molecular formula C16H10BrNOS3 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole
PubChem CID46885194
Molecular FormulaC16H10BrNOS3
Molecular Weight408.37 g/mol
Exact Mass406.91
IUPAC Name2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-c4ccc(Br)s4)s3)sc2c1
InChIInChI=1S/C16H10BrNOS3/c1-19-9-2-3-10-14(8-9)22-16(18-10)13-5-4-11(20-13)12-6-7-15(17)21-12/h2-8H,1H3
InChIKeySBJUWDBIFWUNGU-UHFFFAOYSA-N
XLogP6.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole (CID 46885194) is 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-c4ccc(Br)s4)s3)sc2c1.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole?
The InChIKey is SBJUWDBIFWUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNOS3/c1-19-9-2-3-10-14(8-9)22-16(18-10)13-5-4-11(20-13)12-6-7-15(17)21-12/h2-8H,1H3.
What are the key properties of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole?
2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole has a molecular weight of 408.37 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 46885194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).