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

C17H21BFNO3S — CID 167503644

IUPAC5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFNO3S/c1-10-20-9-15(24-10)11-7-14(21-6)12(8-13(11)19)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3
InChIKeyVFWQVWRWWAIWCP-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.57
Rot. Bonds3

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

5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (PubChem CID 167503644) has the molecular formula C17H21BFNO3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
PubChem CID167503644
Molecular FormulaC17H21BFNO3S
Molecular Weight349.24 g/mol
Exact Mass349.13
IUPAC Name5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFNO3S/c1-10-20-9-15(24-10)11-7-14(21-6)12(8-13(11)19)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3
InChIKeyVFWQVWRWWAIWCP-UHFFFAOYSA-N
XLogP3.57
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.57
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-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503961
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
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 142421221
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71238282
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 156699302
1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165070797
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
2-(2,5-difluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137346774
5-(2-fluoro-4,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 164892371

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (CID 167503644) is 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is COc1cc(-c2cnc(C)s2)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The InChIKey is VFWQVWRWWAIWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO3S/c1-10-20-9-15(24-10)11-7-14(21-6)12(8-13(11)19)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3.
What are the key properties of 5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole has a molecular weight of 349.24 g/mol, XLogP of 3.57, 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 167503644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).