1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one

C17H21BN2O3S — CID 166609060

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc3sc(N4CCCC4=O)nc3c2)OC1(C)C
InChIInChI=1S/C17H21BN2O3S/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)19-15(24-13)20-9-5-6-14(20)21/h7-8,10H,5-6,9H2,1-4H3
InChIKeyULEPXXUUOUKFLN-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.72
Rot. Bonds2

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one (PubChem CID 166609060) has the molecular formula C17H21BN2O3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
PubChem CID166609060
Molecular FormulaC17H21BN2O3S
Molecular Weight344.25 g/mol
Exact Mass344.14
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc3sc(N4CCCC4=O)nc3c2)OC1(C)C
InChIInChI=1S/C17H21BN2O3S/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)19-15(24-13)20-9-5-6-14(20)21/h7-8,10H,5-6,9H2,1-4H3
InChIKeyULEPXXUUOUKFLN-UHFFFAOYSA-N
XLogP2.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one (CID 166609060) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one is CC1(C)OB(c2ccc3sc(N4CCCC4=O)nc3c2)OC1(C)C.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one?
The InChIKey is ULEPXXUUOUKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3S/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)19-15(24-13)20-9-5-6-14(20)21/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one has a molecular weight of 344.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 166609060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).