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

C16H20BNO3S — CID 174077936

IUPAC2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
SMILESCc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cs1
InChIInChI=1S/C16H20BNO3S/c1-11-18-14(10-22-11)19-13-8-6-12(7-9-13)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3
InChIKeyCRMVKHSCARWQLN-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.54
Rot. Bonds3

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

2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole (PubChem CID 174077936) has the molecular formula C16H20BNO3S and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
PubChem CID174077936
Molecular FormulaC16H20BNO3S
Molecular Weight317.22 g/mol
Exact Mass317.13
IUPAC Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
SMILESCc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cs1
InChIInChI=1S/C16H20BNO3S/c1-11-18-14(10-22-11)19-13-8-6-12(7-9-13)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3
InChIKeyCRMVKHSCARWQLN-UHFFFAOYSA-N
XLogP3.54
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.54
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

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 59287315
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91024235
[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
CID 90157218
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
CID 123902177
2-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168800360
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
CID 131627676
2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
CID 168993577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole (CID 174077936) is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole is Cc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cs1.
What is the InChIKey of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole?
The InChIKey is CRMVKHSCARWQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3S/c1-11-18-14(10-22-11)19-13-8-6-12(7-9-13)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3.
What are the key properties of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole?
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole has a molecular weight of 317.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole is sourced from PubChem (CID 174077936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).