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

C14H18BNO3S — CID 59535313

IUPAC3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C14H18BNO3S/c1-13(2)14(3,4)19-15(18-13)9-6-7-10-11(8-9)20-12(17)16(10)5/h6-8H,1-5H3
InChIKeyBVILCLMTYIQVGY-UHFFFAOYSA-N
MW291.18 g/mol
LogP1.90
Rot. Bonds1

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

3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one (PubChem CID 59535313) has the molecular formula C14H18BNO3S and a molecular weight of 291.18 g/mol. Its IUPAC name is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
PubChem CID59535313
Molecular FormulaC14H18BNO3S
Molecular Weight291.18 g/mol
Exact Mass291.11
IUPAC Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C14H18BNO3S/c1-13(2)14(3,4)19-15(18-13)9-6-7-10-11(8-9)20-12(17)16(10)5/h6-8H,1-5H3
InChIKeyBVILCLMTYIQVGY-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
3-Octyl-2-oxobenzothiazole
CID 3766804
2(3H)-Benzothiazolone, 3-ethyl-
CID 12280564
3-Methyl-2-benzothiazolinone hydrochloride
CID 10130411
3-Acetyl-2,3-di-hydrobenzothiazole
CID 12827890
3-Hexyl-1,3-benzothiazol-2-one
CID 18823314
3-Methyl-2-benzo-thiazolinone hydrochloride hydrate
CID 129851081
3-[(2,2-difluorocyclopropyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2(3H)-one
CID 70170320
2(3H)-benzothiazolone, 3-(1-methylethyl)-
CID 18823310
1-(2-Benzothiazolon-3-yl) propanone
CID 11333239
3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one
CID 102171985

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one (CID 59535313) is 3-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-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
The InChIKey is BVILCLMTYIQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO3S/c1-13(2)14(3,4)19-15(18-13)9-6-7-10-11(8-9)20-12(17)16(10)5/h6-8H,1-5H3.
What are the key properties of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one?
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one has a molecular weight of 291.18 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 59535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).