[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid

C8H13BN2O4S — CID 16639122

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C8H13BN2O4S/c1-8(2,3)15-7(12)11-6-10-4-5(16-6)9(13)14/h4,13-14H,1-3H3,(H,10,11,12)
InChIKeyKUDSRJBMGBOJGJ-UHFFFAOYSA-N
MW244.08 g/mol
LogP0.17
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid (PubChem CID 16639122) has the molecular formula C8H13BN2O4S and a molecular weight of 244.08 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid
PubChem CID16639122
Molecular FormulaC8H13BN2O4S
Molecular Weight244.08 g/mol
Exact Mass244.07
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C8H13BN2O4S/c1-8(2,3)15-7(12)11-6-10-4-5(16-6)9(13)14/h4,13-14H,1-3H3,(H,10,11,12)
InChIKeyKUDSRJBMGBOJGJ-UHFFFAOYSA-N
XLogP0.17
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-(5-bromo-1,3-thiazol-2-yl)carbamate
CID 21300388
tert-butyl N-(5-(tributylstannyl)-1,3-thiazol-2-yl)carbamate
CID 2763269
tert-butyl N-(1,3-thiazol-2-yl)carbamate
CID 11858898
tert-butyl N-(5-iodo-1,3-thiazol-2-yl)carbamate
CID 119056951
ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 90671204
tert-Butyl (5-fluoro-1,3-thiazol-2-yl)carbamate
CID 11858899
butyl N-(5-fluoro-1,3-thiazol-2-yl)carbamate
CID 87417808
tert-butyl N-[5-(fluorosulfonyl)-1,3-thiazol-2-yl]carbamate
CID 165941423
Trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boranuide
CID 165998984
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]carbamate
CID 170914504
propan-2-yl N-(5-tributylstannyl-1,3-thiazol-2-yl)carbamate
CID 44630562

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid (CID 16639122) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid is CC(C)(C)OC(=O)Nc1ncc(B(O)O)s1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid?
The InChIKey is KUDSRJBMGBOJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O4S/c1-8(2,3)15-7(12)11-6-10-4-5(16-6)9(13)14/h4,13-14H,1-3H3,(H,10,11,12).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid has a molecular weight of 244.08 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]boronic acid is sourced from PubChem (CID 16639122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).