6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid

C13H15N3O4S — CID 43451189

IUPAC6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c17-11(18)4-2-1-3-7-14-9-5-6-10-12(15-8-21-10)13(9)16(19)20/h5-6,8,14H,1-4,7H2,(H,17,18)
InChIKeyQUVRTSPNULENQQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.26
Rot. Bonds8

About 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid

6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid (PubChem CID 43451189) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
PubChem CID43451189
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c17-11(18)4-2-1-3-7-14-9-5-6-10-12(15-8-21-10)13(9)16(19)20/h5-6,8,14H,1-4,7H2,(H,17,18)
InChIKeyQUVRTSPNULENQQ-UHFFFAOYSA-N
XLogP3.26
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
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-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate
CID 7102134

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid?
The IUPAC name of 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid (CID 43451189) is 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid is O=C(O)CCCCCNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid?
The InChIKey is QUVRTSPNULENQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-11(18)4-2-1-3-7-14-9-5-6-10-12(15-8-21-10)13(9)16(19)20/h5-6,8,14H,1-4,7H2,(H,17,18).
What are the key properties of 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid?
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid has a molecular weight of 309.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid is sourced from PubChem (CID 43451189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).