N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine

C13H13N5O2S — CID 43451433

IUPACN-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ccc2scnc12
InChIInChI=1S/C13H13N5O2S/c19-18(20)13-10(2-3-11-12(13)16-9-21-11)15-4-1-6-17-7-5-14-8-17/h2-3,5,7-9,15H,1,4,6H2
InChIKeyMMCUYLGRZVJSFR-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.90
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine

N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 43451433) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID43451433
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ccc2scnc12
InChIInChI=1S/C13H13N5O2S/c19-18(20)13-10(2-3-11-12(13)16-9-21-11)15-4-1-6-17-7-5-14-8-17/h2-3,5,7-9,15H,1,4,6H2
InChIKeyMMCUYLGRZVJSFR-UHFFFAOYSA-N
XLogP2.90
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.90
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

1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine
CID 107463570
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine (CID 43451433) is N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine is O=[N+]([O-])c1c(NCCCn2ccnc2)ccc2scnc12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is MMCUYLGRZVJSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c19-18(20)13-10(2-3-11-12(13)16-9-21-11)15-4-1-6-17-7-5-14-8-17/h2-3,5,7-9,15H,1,4,6H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine?
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 303.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43451433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).