tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid

C14H23BN2O4S — CID 66687428

IUPACtert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H23BN2O4S/c1-12(2,3)17(11(18)19)10-16-8-9(22-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19)
InChIKeyIYWBHOZZVURZFW-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid

tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 66687428) has the molecular formula C14H23BN2O4S and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID66687428
Molecular FormulaC14H23BN2O4S
Molecular Weight326.23 g/mol
Exact Mass326.15
IUPAC Nametert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H23BN2O4S/c1-12(2,3)17(11(18)19)10-16-8-9(22-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19)
InChIKeyIYWBHOZZVURZFW-UHFFFAOYSA-N
XLogP2.73
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl)carbamate
CID 72210849
tert-Butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazol-2-yl)piperazine-1-carboxylate
CID 66520890
N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)thiazol-2-amine
CID 66521348
ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 90671204
Tert-butyl isopropyl(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazol-2-yl)carbamate
CID 58688452
N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl)acetamide
CID 66524864
tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 59177715
[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-(2,3,3-trimethylbutan-2-yl)carbamic acid
CID 66607494
Tert-butyl (tert-butoxycarbonyl)(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazol-2-yl)carbamate
CID 67007586
(2-Methylpropan-2-yl)oxycarbonyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 69040161
CID 70947779
CID 70947779
[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 87560497

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid (CID 66687428) is tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is IYWBHOZZVURZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4S/c1-12(2,3)17(11(18)19)10-16-8-9(22-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19).
What are the key properties of tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 326.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 66687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).