N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine

C17H15N5O2S — CID 56575994

IUPACN-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCCn3cnc4ccccc43)sc2c1
InChIInChI=1S/C17H15N5O2S/c23-22(24)12-6-7-14-16(10-12)25-17(20-14)18-8-3-9-21-11-19-13-4-1-2-5-15(13)21/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)
InChIKeyRTDKEAVXHFYHSV-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.06
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine

N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575994) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575994
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCCn3cnc4ccccc43)sc2c1
InChIInChI=1S/C17H15N5O2S/c23-22(24)12-6-7-14-16(10-12)25-17(20-14)18-8-3-9-21-11-19-13-4-1-2-5-15(13)21/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)
InChIKeyRTDKEAVXHFYHSV-UHFFFAOYSA-N
XLogP4.06
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
CID 133426218
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 102220628

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56575994) is N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCCn3cnc4ccccc43)sc2c1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is RTDKEAVXHFYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c23-22(24)12-6-7-14-16(10-12)25-17(20-14)18-8-3-9-21-11-19-13-4-1-2-5-15(13)21/h1-2,4-7,10-11H,3,8-9H2,(H,18,20).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 353.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).