5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride

C9H16BClN2O2S — CID 121237350

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride
SMILESCC1(C)OB(c2cnc(N)s2)OC1(C)C.Cl
InChIInChI=1S/C9H15BN2O2S.ClH/c1-8(2)9(3,4)14-10(13-8)6-5-12-7(11)15-6;/h5H,1-4H3,(H2,11,12);1H
InChIKeyPOKZSJPFAJMPIK-UHFFFAOYSA-N
MW262.57 g/mol
LogP1.45
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride (PubChem CID 121237350) has the molecular formula C9H16BClN2O2S and a molecular weight of 262.57 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride
PubChem CID121237350
Molecular FormulaC9H16BClN2O2S
Molecular Weight262.57 g/mol
Exact Mass262.07
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride
SMILESCC1(C)OB(c2cnc(N)s2)OC1(C)C.Cl
InChIInChI=1S/C9H15BN2O2S.ClH/c1-8(2)9(3,4)14-10(13-8)6-5-12-7(11)15-6;/h5H,1-4H3,(H2,11,12);1H
InChIKeyPOKZSJPFAJMPIK-UHFFFAOYSA-N
XLogP1.45
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.57
LogP ≤ 51.45
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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride (CID 121237350) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride is CC1(C)OB(c2cnc(N)s2)OC1(C)C.Cl.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is POKZSJPFAJMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2S.ClH/c1-8(2)9(3,4)14-10(13-8)6-5-12-7(11)15-6;/h5H,1-4H3,(H2,11,12);1H.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 262.57 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 121237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).