(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate

C15H12N2O3S — CID 75498924

IUPAC(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1scnc1C
InChIInChI=1S/C15H12N2O3S/c1-9-14(21-8-17-9)15(18)20-13-6-11-7-16-4-3-10(11)5-12(13)19-2/h3-8H,1-2H3
InChIKeyWTXYBLPGMQOBOX-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.23
Rot. Bonds3

About (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate

(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 75498924) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID75498924
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1scnc1C
InChIInChI=1S/C15H12N2O3S/c1-9-14(21-8-17-9)15(18)20-13-6-11-7-16-4-3-10(11)5-12(13)19-2/h3-8H,1-2H3
InChIKeyWTXYBLPGMQOBOX-UHFFFAOYSA-N
XLogP3.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate (CID 75498924) is (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate is COc1cc2ccncc2cc1OC(=O)c1scnc1C.
What is the InChIKey of (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WTXYBLPGMQOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-14(21-8-17-9)15(18)20-13-6-11-7-16-4-3-10(11)5-12(13)19-2/h3-8H,1-2H3.
What are the key properties of (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate?
(6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75498924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).