4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

C16H20BNO2S — CID 2795497

IUPAC4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BNO2S/c1-11-13(17-19-15(2,3)16(4,5)20-17)21-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKeyQJROOQWDMKQWEZ-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.42
Rot. Bonds2

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

4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (PubChem CID 2795497) has the molecular formula C16H20BNO2S and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
PubChem CID2795497
Molecular FormulaC16H20BNO2S
Molecular Weight301.22 g/mol
Exact Mass301.13
IUPAC Name4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BNO2S/c1-11-13(17-19-15(2,3)16(4,5)20-17)21-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKeyQJROOQWDMKQWEZ-UHFFFAOYSA-N
XLogP3.42
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone
CID 91901639
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone
CID 91901647
2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902
(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
CID 2795495
5-methoxy-4-methyl-2-phenyl-1,3-thiazole
CID 116887501
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 155754244
2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169094948
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694
2-chloro-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 171440348
2-cyclopropyloxy-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 172644071

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The IUPAC name of 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (CID 2795497) is 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is Cc1nc(-c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The InChIKey is QJROOQWDMKQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO2S/c1-11-13(17-19-15(2,3)16(4,5)20-17)21-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3.
What are the key properties of 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole has a molecular weight of 301.22 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is sourced from PubChem (CID 2795497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).