5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole

C15H17BN2O4S — CID 150727630

IUPAC5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nc(C3COB(O)C3)ns2)cc1OC1CC1
InChIInChI=1S/C15H17BN2O4S/c1-20-12-5-2-9(6-13(12)22-11-3-4-11)15-17-14(18-23-15)10-7-16(19)21-8-10/h2,5-6,10-11,19H,3-4,7-8H2,1H3
InChIKeyJRDYJLAXKMVHOK-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.35
Rot. Bonds5

About 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole

5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole (PubChem CID 150727630) has the molecular formula C15H17BN2O4S and a molecular weight of 332.19 g/mol. Its IUPAC name is 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole
PubChem CID150727630
Molecular FormulaC15H17BN2O4S
Molecular Weight332.19 g/mol
Exact Mass332.10
IUPAC Name5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nc(C3COB(O)C3)ns2)cc1OC1CC1
InChIInChI=1S/C15H17BN2O4S/c1-20-12-5-2-9(6-13(12)22-11-3-4-11)15-17-14(18-23-15)10-7-16(19)21-8-10/h2,5-6,10-11,19H,3-4,7-8H2,1H3
InChIKeyJRDYJLAXKMVHOK-UHFFFAOYSA-N
XLogP2.35
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole (CID 150727630) is 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole is COc1ccc(-c2nc(C3COB(O)C3)ns2)cc1OC1CC1.
What is the InChIKey of 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole?
The InChIKey is JRDYJLAXKMVHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O4S/c1-20-12-5-2-9(6-13(12)22-11-3-4-11)15-17-14(18-23-15)10-7-16(19)21-8-10/h2,5-6,10-11,19H,3-4,7-8H2,1H3.
What are the key properties of 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole?
5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole has a molecular weight of 332.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyloxy-4-methoxyphenyl)-3-(2-hydroxyoxaborolan-4-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 150727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).