5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid

C15H10N2O3S — CID 106696372

IUPAC5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2nccc3ccccc23)nc1C(=O)O
InChIInChI=1S/C15H10N2O3S/c1-8(18)13-12(15(19)20)17-14(21-13)11-10-5-3-2-4-9(10)6-7-16-11/h2-7H,1H3,(H,19,20)
InChIKeyVEXBJBOVCZCFAX-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.26
Rot. Bonds3

About 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid

5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106696372) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106696372
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2nccc3ccccc23)nc1C(=O)O
InChIInChI=1S/C15H10N2O3S/c1-8(18)13-12(15(19)20)17-14(21-13)11-10-5-3-2-4-9(10)6-7-16-11/h2-7H,1H3,(H,19,20)
InChIKeyVEXBJBOVCZCFAX-UHFFFAOYSA-N
XLogP3.26
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid (CID 106696372) is 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(-c2nccc3ccccc23)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is VEXBJBOVCZCFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c1-8(18)13-12(15(19)20)17-14(21-13)11-10-5-3-2-4-9(10)6-7-16-11/h2-7H,1H3,(H,19,20).
What are the key properties of 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).