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

C12H9N3O3S — CID 66119113

IUPAC5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
SMILESCn1cncc1-c1nc(-c2cc(C(=O)O)co2)cs1
InChIInChI=1S/C12H9N3O3S/c1-15-6-13-3-9(15)11-14-8(5-19-11)10-2-7(4-18-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyQCZIGLZAXKJTFQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.50
Rot. Bonds3

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

5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid (PubChem CID 66119113) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
PubChem CID66119113
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
SMILESCn1cncc1-c1nc(-c2cc(C(=O)O)co2)cs1
InChIInChI=1S/C12H9N3O3S/c1-15-6-13-3-9(15)11-14-8(5-19-11)10-2-7(4-18-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyQCZIGLZAXKJTFQ-UHFFFAOYSA-N
XLogP2.50
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The IUPAC name of 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid (CID 66119113) is 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid is Cn1cncc1-c1nc(-c2cc(C(=O)O)co2)cs1.
What is the InChIKey of 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
The InChIKey is QCZIGLZAXKJTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-15-6-13-3-9(15)11-14-8(5-19-11)10-2-7(4-18-10)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid?
5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid is sourced from PubChem (CID 66119113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).