tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate

C16H25BN2O4S — CID 162744050

IUPACtert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C=C/B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C16H25BN2O4S/c1-14(2,3)21-13(20)19-12-18-11(10-24-12)8-9-17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)/b9-8+
InChIKeyCRPXLHNTWXPCDD-CMDGGOBGSA-N
MW352.27 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 162744050) has the molecular formula C16H25BN2O4S and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID162744050
Molecular FormulaC16H25BN2O4S
Molecular Weight352.27 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C=C/B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C16H25BN2O4S/c1-14(2,3)21-13(20)19-12-18-11(10-24-12)8-9-17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)/b9-8+
InChIKeyCRPXLHNTWXPCDD-CMDGGOBGSA-N
XLogP4.13
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 164769747
tert-butyl N-[4-[2-(1-acetylpiperidin-4-yl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 164769731
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
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tert-butyl N-[4-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 164769613
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
CID 10042292
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
tert-butyl N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 176721040
methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-oxophosphanium
CID 87420278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate (CID 162744050) is tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C=C/B2OC(C)(C)C(C)(C)O2)cs1.
What is the InChIKey of tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is CRPXLHNTWXPCDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H25BN2O4S/c1-14(2,3)21-13(20)19-12-18-11(10-24-12)8-9-17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)/b9-8+.
What are the key properties of tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 352.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 162744050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).