3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole

C15H19BN2O4S — CID 150906143

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
SMILESCCCOc1cc(-c2nc(C3COB(O)C3)ns2)ccc1OC
InChIInChI=1S/C15H19BN2O4S/c1-3-6-21-13-7-10(4-5-12(13)20-2)15-17-14(18-23-15)11-8-16(19)22-9-11/h4-5,7,11,19H,3,6,8-9H2,1-2H3
InChIKeyLBADOWKZXSXFPE-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.60
Rot. Bonds6

About 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole

3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole (PubChem CID 150906143) has the molecular formula C15H19BN2O4S and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
PubChem CID150906143
Molecular FormulaC15H19BN2O4S
Molecular Weight334.21 g/mol
Exact Mass334.12
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
SMILESCCCOc1cc(-c2nc(C3COB(O)C3)ns2)ccc1OC
InChIInChI=1S/C15H19BN2O4S/c1-3-6-21-13-7-10(4-5-12(13)20-2)15-17-14(18-23-15)11-8-16(19)22-9-11/h4-5,7,11,19H,3,6,8-9H2,1-2H3
InChIKeyLBADOWKZXSXFPE-UHFFFAOYSA-N
XLogP2.60
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
CID 150291103
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900438
2-[(3R,4R)-2-hydroxy-3-methyloxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyridine
CID 156778789
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
CID 156778836
2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82424454
[2-(4-methoxy-3-propoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427260
6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
CID 156778810

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole (CID 150906143) is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole is CCCOc1cc(-c2nc(C3COB(O)C3)ns2)ccc1OC.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole?
The InChIKey is LBADOWKZXSXFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O4S/c1-3-6-21-13-7-10(4-5-12(13)20-2)15-17-14(18-23-15)11-8-16(19)22-9-11/h4-5,7,11,19H,3,6,8-9H2,1-2H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole?
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole has a molecular weight of 334.21 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 150906143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).