[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine

C17H23BN2O2S — CID 175802604

IUPAC[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
SMILESCC1(C)OB(c2ccc3sc(C4(CN)CC4)nc3c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2S/c1-15(2)16(3,4)22-18(21-15)11-5-6-13-12(9-11)20-14(23-13)17(10-19)7-8-17/h5-6,9H,7-8,10,19H2,1-4H3
InChIKeyGYUDHOHQSOSRTM-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.59
Rot. Bonds3

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

[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine (PubChem CID 175802604) has the molecular formula C17H23BN2O2S and a molecular weight of 330.26 g/mol. Its IUPAC name is [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
PubChem CID175802604
Molecular FormulaC17H23BN2O2S
Molecular Weight330.26 g/mol
Exact Mass330.16
IUPAC Name[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
SMILESCC1(C)OB(c2ccc3sc(C4(CN)CC4)nc3c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2S/c1-15(2)16(3,4)22-18(21-15)11-5-6-13-12(9-11)20-14(23-13)17(10-19)7-8-17/h5-6,9H,7-8,10,19H2,1-4H3
InChIKeyGYUDHOHQSOSRTM-UHFFFAOYSA-N
XLogP2.59
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
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]cyclopropyl]methanamine?
The IUPAC name of [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine (CID 175802604) is [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine?
The canonical SMILES for [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine is CC1(C)OB(c2ccc3sc(C4(CN)CC4)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]cyclopropyl]methanamine?
The InChIKey is GYUDHOHQSOSRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2S/c1-15(2)16(3,4)22-18(21-15)11-5-6-13-12(9-11)20-14(23-13)17(10-19)7-8-17/h5-6,9H,7-8,10,19H2,1-4H3.
What are the key properties of [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine?
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine has a molecular weight of 330.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 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]cyclopropyl]methanamine is sourced from PubChem (CID 175802604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).