3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol

C12H15N3O3S — CID 66107727

IUPAC3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-8(4-5-16)6-13-9-2-3-10-11(14-7-19-10)12(9)15(17)18/h2-3,7-8,13,16H,4-6H2,1H3
InChIKeyLSTSSPSUTKALPR-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.63
Rot. Bonds6

About 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol

3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol (PubChem CID 66107727) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
PubChem CID66107727
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-8(4-5-16)6-13-9-2-3-10-11(14-7-19-10)12(9)15(17)18/h2-3,7-8,13,16H,4-6H2,1H3
InChIKeyLSTSSPSUTKALPR-UHFFFAOYSA-N
XLogP2.63
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol (CID 66107727) is 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol is CC(CCO)CNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol?
The InChIKey is LSTSSPSUTKALPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(4-5-16)6-13-9-2-3-10-11(14-7-19-10)12(9)15(17)18/h2-3,7-8,13,16H,4-6H2,1H3.
What are the key properties of 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol?
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol has a molecular weight of 281.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol is sourced from PubChem (CID 66107727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).