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

C16H19BFNO3S — CID 167503961

IUPAC5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)C(C)(C)O1
InChIInChI=1S/C16H19BFNO3S/c1-9-16(3,4)22-17(21-9)12-7-13(18)11(6-14(12)20-5)15-8-19-10(2)23-15/h6-9H,1-5H3
InChIKeyZQCOMFVYXVYRQB-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.18
Rot. Bonds3

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

5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (PubChem CID 167503961) has the molecular formula C16H19BFNO3S and a molecular weight of 335.21 g/mol. Its IUPAC name is 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
PubChem CID167503961
Molecular FormulaC16H19BFNO3S
Molecular Weight335.21 g/mol
Exact Mass335.12
IUPAC Name5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)C(C)(C)O1
InChIInChI=1S/C16H19BFNO3S/c1-9-16(3,4)22-17(21-9)12-7-13(18)11(6-14(12)20-5)15-8-19-10(2)23-15/h6-9H,1-5H3
InChIKeyZQCOMFVYXVYRQB-UHFFFAOYSA-N
XLogP3.18
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503644
5-[3-(methoxymethoxy)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 175852591
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
5-(2-fluoro-4,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 164892371
1-(3-fluoro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777008
5-[1-(4-chlorophenyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]imidazol-4-yl]-2-methyl-1,3-thiazole
CID 11177449
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71238282
2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
CID 142617788
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
(2,5-dimethoxyphenyl)-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 113223365
4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 63597658

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (CID 167503961) is 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is COc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)C(C)(C)O1.
What is the InChIKey of 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The InChIKey is ZQCOMFVYXVYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO3S/c1-9-16(3,4)22-17(21-9)12-7-13(18)11(6-14(12)20-5)15-8-19-10(2)23-15/h6-9H,1-5H3.
What are the key properties of 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole has a molecular weight of 335.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-methoxy-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 167503961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).