5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid

C12H6BrNO3S2 — CID 63356153

IUPAC5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(-c2csc(-c3ccc(Br)s3)n2)c1
InChIInChI=1S/C12H6BrNO3S2/c13-10-2-1-9(19-10)11-14-7(5-18-11)8-3-6(4-17-8)12(15)16/h1-5H,(H,15,16)
InChIKeyOWBMFTIVEFMXBD-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.59
Rot. Bonds3

About 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid

5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid (PubChem CID 63356153) has the molecular formula C12H6BrNO3S2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
PubChem CID63356153
Molecular FormulaC12H6BrNO3S2
Molecular Weight356.22 g/mol
Exact Mass354.90
IUPAC Name5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(-c2csc(-c3ccc(Br)s3)n2)c1
InChIInChI=1S/C12H6BrNO3S2/c13-10-2-1-9(19-10)11-14-7(5-18-11)8-3-6(4-17-8)12(15)16/h1-5H,(H,15,16)
InChIKeyOWBMFTIVEFMXBD-UHFFFAOYSA-N
XLogP4.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The IUPAC name of 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid (CID 63356153) is 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The canonical SMILES for 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid is O=C(O)c1coc(-c2csc(-c3ccc(Br)s3)n2)c1.
What is the InChIKey of 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The InChIKey is OWBMFTIVEFMXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO3S2/c13-10-2-1-9(19-10)11-14-7(5-18-11)8-3-6(4-17-8)12(15)16/h1-5H,(H,15,16).
What are the key properties of 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid is sourced from PubChem (CID 63356153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).