1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone

C14H12N2O2S — CID 116590110

IUPAC1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
SMILESNCc1ccc(C(=O)Cc2nc3ccccc3s2)o1
InChIInChI=1S/C14H12N2O2S/c15-8-9-5-6-12(18-9)11(17)7-14-16-10-3-1-2-4-13(10)19-14/h1-6H,7-8,15H2
InChIKeyVNKOHLDTMCYXFM-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.77
Rot. Bonds4

About 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone

1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone (PubChem CID 116590110) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
PubChem CID116590110
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
SMILESNCc1ccc(C(=O)Cc2nc3ccccc3s2)o1
InChIInChI=1S/C14H12N2O2S/c15-8-9-5-6-12(18-9)11(17)7-14-16-10-3-1-2-4-13(10)19-14/h1-6H,7-8,15H2
InChIKeyVNKOHLDTMCYXFM-UHFFFAOYSA-N
XLogP2.77
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(5-bromofuran-2-yl)ethanone
CID 43118444
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
1-[5-(aminomethyl)furan-2-yl]-2-(4-hydroxyphenyl)ethanone
CID 116590112
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116552292
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 62276693
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63941621
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone (CID 116590110) is 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone is NCc1ccc(C(=O)Cc2nc3ccccc3s2)o1.
What is the InChIKey of 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone?
The InChIKey is VNKOHLDTMCYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-8-9-5-6-12(18-9)11(17)7-14-16-10-3-1-2-4-13(10)19-14/h1-6H,7-8,15H2.
What are the key properties of 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone?
1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone has a molecular weight of 272.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 116590110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).