3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one

C17H20BF2NO3S — CID 70170320

IUPAC3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
SMILESCC1(C)OB(c2ccc3c(c2)sc(=O)n3CC2CC2(F)F)OC1(C)C
InChIInChI=1S/C17H20BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-5-6-12-13(7-11)25-14(22)21(12)9-10-8-17(10,19)20/h5-7,10H,8-9H2,1-4H3
InChIKeyVAQJNYKQLXPAMI-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.02
Rot. Bonds3

About 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one

3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one (PubChem CID 70170320) has the molecular formula C17H20BF2NO3S and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
PubChem CID70170320
Molecular FormulaC17H20BF2NO3S
Molecular Weight367.23 g/mol
Exact Mass367.12
IUPAC Name3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
SMILESCC1(C)OB(c2ccc3c(c2)sc(=O)n3CC2CC2(F)F)OC1(C)C
InChIInChI=1S/C17H20BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-5-6-12-13(7-11)25-14(22)21(12)9-10-8-17(10,19)20/h5-7,10H,8-9H2,1-4H3
InChIKeyVAQJNYKQLXPAMI-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.02
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 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one (CID 70170320) is 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one is CC1(C)OB(c2ccc3c(c2)sc(=O)n3CC2CC2(F)F)OC1(C)C.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The InChIKey is VAQJNYKQLXPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-5-6-12-13(7-11)25-14(22)21(12)9-10-8-17(10,19)20/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one has a molecular weight of 367.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 70170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).