1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol

C13H19N3OS — CID 113495522

IUPAC1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
SMILESCCCC(O)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS/c1-3-4-9(17)7-15-11-6-12-13(5-10(11)14)18-8(2)16-12/h5-6,9,15,17H,3-4,7,14H2,1-2H3
InChIKeyCEFSYZCDAOFFCN-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.76
Rot. Bonds5

About 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol

1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol (PubChem CID 113495522) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
PubChem CID113495522
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
SMILESCCCC(O)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS/c1-3-4-9(17)7-15-11-6-12-13(5-10(11)14)18-8(2)16-12/h5-6,9,15,17H,3-4,7,14H2,1-2H3
InChIKeyCEFSYZCDAOFFCN-UHFFFAOYSA-N
XLogP2.76
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol?
The IUPAC name of 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol (CID 113495522) is 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol.
What is the SMILES notation for 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol?
The canonical SMILES for 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol is CCCC(O)CNc1cc2nc(C)sc2cc1N.
What is the InChIKey of 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol?
The InChIKey is CEFSYZCDAOFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-4-9(17)7-15-11-6-12-13(5-10(11)14)18-8(2)16-12/h5-6,9,15,17H,3-4,7,14H2,1-2H3.
What are the key properties of 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol?
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol has a molecular weight of 265.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol is sourced from PubChem (CID 113495522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).