2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

C14H13N3O3S — CID 43768179

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2nc3ccccc3s2)o1
InChIInChI=1S/C14H13N3O3S/c18-17(19)14-6-5-10(20-14)9-15-8-7-13-16-11-3-1-2-4-12(11)21-13/h1-6,15H,7-9H2
InChIKeyAPYBMPPJJPPXEA-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.13
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 43768179) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID43768179
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2nc3ccccc3s2)o1
InChIInChI=1S/C14H13N3O3S/c18-17(19)14-6-5-10(20-14)9-15-8-7-13-16-11-3-1-2-4-12(11)21-13/h1-6,15H,7-9H2
InChIKeyAPYBMPPJJPPXEA-UHFFFAOYSA-N
XLogP3.13
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-methylfuran-2-yl)methanamine
CID 28665172
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (CID 43768179) is 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is O=[N+]([O-])c1ccc(CNCCc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is APYBMPPJJPPXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-17(19)14-6-5-10(20-14)9-15-8-7-13-16-11-3-1-2-4-12(11)21-13/h1-6,15H,7-9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 303.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 43768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).