5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole

C17H22BNO4S — CID 175852591

IUPAC5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOCOc1cc(-c2cnc(C)s2)ccc1B1OC(C)C(C)(C)O1
InChIInChI=1S/C17H22BNO4S/c1-11-17(3,4)23-18(22-11)14-7-6-13(8-15(14)21-10-20-5)16-9-19-12(2)24-16/h6-9,11H,10H2,1-5H3
InChIKeyXYJMULRNXIMITN-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.01
Rot. Bonds5

About 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole

5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (PubChem CID 175852591) has the molecular formula C17H22BNO4S and a molecular weight of 347.25 g/mol. Its IUPAC name is 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
PubChem CID175852591
Molecular FormulaC17H22BNO4S
Molecular Weight347.25 g/mol
Exact Mass347.14
IUPAC Name5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOCOc1cc(-c2cnc(C)s2)ccc1B1OC(C)C(C)(C)O1
InChIInChI=1S/C17H22BNO4S/c1-11-17(3,4)23-18(22-11)14-7-6-13(8-15(14)21-10-20-5)16-9-19-12(2)24-16/h6-9,11H,10H2,1-5H3
InChIKeyXYJMULRNXIMITN-UHFFFAOYSA-N
XLogP3.01
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (CID 175852591) is 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is COCOc1cc(-c2cnc(C)s2)ccc1B1OC(C)C(C)(C)O1.
What is the InChIKey of 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The InChIKey is XYJMULRNXIMITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4S/c1-11-17(3,4)23-18(22-11)14-7-6-13(8-15(14)21-10-20-5)16-9-19-12(2)24-16/h6-9,11H,10H2,1-5H3.
What are the key properties of 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole has a molecular weight of 347.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 175852591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).