ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate

C20H22BFN2O4S — CID 140913171

IUPACethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc32)n1
InChIInChI=1S/C20H22BFN2O4S/c1-6-26-17(25)15-11-29-18(23-15)24-10-14(13-9-12(22)7-8-16(13)24)21-27-19(2,3)20(4,5)28-21/h7-11H,6H2,1-5H3
InChIKeyDDYOLQVDNIMVSY-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 140913171) has the molecular formula C20H22BFN2O4S and a molecular weight of 416.28 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID140913171
Molecular FormulaC20H22BFN2O4S
Molecular Weight416.28 g/mol
Exact Mass416.14
IUPAC Nameethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc32)n1
InChIInChI=1S/C20H22BFN2O4S/c1-6-26-17(25)15-11-29-18(23-15)24-10-14(13-9-12(22)7-8-16(13)24)21-27-19(2,3)20(4,5)28-21/h7-11H,6H2,1-5H3
InChIKeyDDYOLQVDNIMVSY-UHFFFAOYSA-N
XLogP3.70
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (CID 140913171) is ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc32)n1.
What is the InChIKey of ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DDYOLQVDNIMVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S/c1-6-26-17(25)15-11-29-18(23-15)24-10-14(13-9-12(22)7-8-16(13)24)21-27-19(2,3)20(4,5)28-21/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 140913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).