ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate

C12H19BN2O4S — CID 90671204

IUPACethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H19BN2O4S/c1-6-17-10(16)15-9-14-7-8(20-9)13-18-11(2,3)12(4,5)19-13/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyRGHUMDCIPHJUGK-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.01
Rot. Bonds3

About ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate

ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 90671204) has the molecular formula C12H19BN2O4S and a molecular weight of 298.17 g/mol. Its IUPAC name is ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID90671204
Molecular FormulaC12H19BN2O4S
Molecular Weight298.17 g/mol
Exact Mass298.12
IUPAC Nameethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H19BN2O4S/c1-6-17-10(16)15-9-14-7-8(20-9)13-18-11(2,3)12(4,5)19-13/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyRGHUMDCIPHJUGK-UHFFFAOYSA-N
XLogP2.01
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (CID 90671204) is ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is RGHUMDCIPHJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O4S/c1-6-17-10(16)15-9-14-7-8(20-9)13-18-11(2,3)12(4,5)19-13/h7H,6H2,1-5H3,(H,14,15,16).
What are the key properties of ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 298.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 90671204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).