1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol

C13H18N2OS2 — CID 64812798

IUPAC1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
SMILESCC(O)(CN)CCCSc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-13(16,9-14)7-4-8-17-12-15-10-5-2-3-6-11(10)18-12/h2-3,5-6,16H,4,7-9,14H2,1H3
InChIKeyBCKAPMOISJRTRT-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.88
Rot. Bonds6

About 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol

1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol (PubChem CID 64812798) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
PubChem CID64812798
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
SMILESCC(O)(CN)CCCSc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-13(16,9-14)7-4-8-17-12-15-10-5-2-3-6-11(10)18-12/h2-3,5-6,16H,4,7-9,14H2,1H3
InChIKeyBCKAPMOISJRTRT-UHFFFAOYSA-N
XLogP2.88
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
CID 106805091
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119574235
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol?
The IUPAC name of 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol (CID 64812798) is 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol.
What is the SMILES notation for 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol?
The canonical SMILES for 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol is CC(O)(CN)CCCSc1nc2ccccc2s1.
What is the InChIKey of 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol?
The InChIKey is BCKAPMOISJRTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-13(16,9-14)7-4-8-17-12-15-10-5-2-3-6-11(10)18-12/h2-3,5-6,16H,4,7-9,14H2,1H3.
What are the key properties of 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol?
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol has a molecular weight of 282.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol is sourced from PubChem (CID 64812798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).