ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate

C15H22BNO5S — CID 170801845

IUPACethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H22BNO5S/c1-6-20-13(19)11-9-23-12(17-11)7-10(8-18)16-21-14(2,3)15(4,5)22-16/h7,9,18H,6,8H2,1-5H3
InChIKeyGIAXIGFBKRECTB-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 170801845) has the molecular formula C15H22BNO5S and a molecular weight of 339.22 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
PubChem CID170801845
Molecular FormulaC15H22BNO5S
Molecular Weight339.22 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H22BNO5S/c1-6-20-13(19)11-9-23-12(17-11)7-10(8-18)16-21-14(2,3)15(4,5)22-16/h7,9,18H,6,8H2,1-5H3
InChIKeyGIAXIGFBKRECTB-UHFFFAOYSA-N
XLogP2.33
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
CID 170806407
ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
CID 170811619
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170806087
ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170803651
methyl 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801292
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170810974
ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
CID 170808547
N-[3-(4-formyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807460
methyl 3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801293
benzyl N-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812348
ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate (CID 170801845) is ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GIAXIGFBKRECTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5S/c1-6-20-13(19)11-9-23-12(17-11)7-10(8-18)16-21-14(2,3)15(4,5)22-16/h7,9,18H,6,8H2,1-5H3.
What are the key properties of ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170801845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).