N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine

C14H19N3O2S — CID 63540396

IUPACN-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
SMILESCCCCCC(C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-10(2)16-11-7-8-12-13(15-9-20-12)14(11)17(18)19/h7-10,16H,3-6H2,1-2H3
InChIKeyGFZOGRPBWKTTFL-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.59
Rot. Bonds7

About N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine

N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 63540396) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
PubChem CID63540396
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
SMILESCCCCCC(C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-10(2)16-11-7-8-12-13(15-9-20-12)14(11)17(18)19/h7-10,16H,3-6H2,1-2H3
InChIKeyGFZOGRPBWKTTFL-UHFFFAOYSA-N
XLogP4.59
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine (CID 63540396) is N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine is CCCCCC(C)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is GFZOGRPBWKTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-5-6-10(2)16-11-7-8-12-13(15-9-20-12)14(11)17(18)19/h7-10,16H,3-6H2,1-2H3.
What are the key properties of N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine?
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 293.39 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 63540396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).