[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

C17H29BN2O4S — CID 66607494

IUPAC[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
SMILESCC(C)(C)C(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)20(13(21)22)12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,21,22)
InChIKeyUACOWTFZRRWXSF-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.75
Rot. Bonds3

About [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

[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 (PubChem CID 66607494) has the molecular formula C17H29BN2O4S and a molecular weight of 368.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID66607494
Molecular FormulaC17H29BN2O4S
Molecular Weight368.31 g/mol
Exact Mass368.19
IUPAC Name[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
SMILESCC(C)(C)C(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)20(13(21)22)12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,21,22)
InChIKeyUACOWTFZRRWXSF-UHFFFAOYSA-N
XLogP3.75
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.75
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 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 66520890
Tert-butyl isopropyl(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazol-2-yl)carbamate
CID 58688452
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
Tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 66687428
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
[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 87560497
2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 91398972
(5-Bromo-1,3-thiazol-2-yl)-(2,3,3-trimethylbutan-2-yl)carbamic acid
CID 118024006
tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 123676441
propan-2-yl N-tert-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 140965540
Propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 141272545

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)C(C)(C)N(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of [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?
The InChIKey is UACOWTFZRRWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)20(13(21)22)12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,21,22).
What are the key properties of [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?
[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 has a molecular weight of 368.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 66607494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).