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

C13H17N3O3S — CID 106350467

IUPAC4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8(2)9(5-6-17)15-10-3-4-11-12(14-7-20-11)13(10)16(18)19/h3-4,7-9,15,17H,5-6H2,1-2H3
InChIKeyULABQNHPMQLZKD-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.02
Rot. Bonds6

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

4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol (PubChem CID 106350467) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
PubChem CID106350467
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8(2)9(5-6-17)15-10-3-4-11-12(14-7-20-11)13(10)16(18)19/h3-4,7-9,15,17H,5-6H2,1-2H3
InChIKeyULABQNHPMQLZKD-UHFFFAOYSA-N
XLogP3.02
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.02
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

1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol
CID 106348309
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The IUPAC name of 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol (CID 106350467) is 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The canonical SMILES for 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol is CC(C)C(CCO)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The InChIKey is ULABQNHPMQLZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8(2)9(5-6-17)15-10-3-4-11-12(14-7-20-11)13(10)16(18)19/h3-4,7-9,15,17H,5-6H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol has a molecular weight of 295.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol is sourced from PubChem (CID 106350467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).