(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate

C13H7Br2N3O2S — CID 50939883

IUPAC(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C13H7Br2N3O2S/c1-6-12(21-18-17-6)13(19)20-11-9(15)5-8(14)7-3-2-4-16-10(7)11/h2-5H,1H3
InChIKeySTYJNOPFGNLURA-UHFFFAOYSA-N
MW429.09 g/mol
LogP4.14
Rot. Bonds2

About (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate

(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate (PubChem CID 50939883) has the molecular formula C13H7Br2N3O2S and a molecular weight of 429.09 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate
PubChem CID50939883
Molecular FormulaC13H7Br2N3O2S
Molecular Weight429.09 g/mol
Exact Mass426.86
IUPAC Name(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C13H7Br2N3O2S/c1-6-12(21-18-17-6)13(19)20-11-9(15)5-8(14)7-3-2-4-16-10(7)11/h2-5H,1H3
InChIKeySTYJNOPFGNLURA-UHFFFAOYSA-N
XLogP4.14
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.09
LogP ≤ 54.14
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 (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate (CID 50939883) is (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Oc1c(Br)cc(Br)c2cccnc12.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate?
The InChIKey is STYJNOPFGNLURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2N3O2S/c1-6-12(21-18-17-6)13(19)20-11-9(15)5-8(14)7-3-2-4-16-10(7)11/h2-5H,1H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate?
(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate has a molecular weight of 429.09 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 50939883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).