5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile

C13H9N3OS — CID 103818814

IUPAC5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3ncsc3c2)o1
InChIInChI=1S/C13H9N3OS/c14-6-10-2-3-11(17-10)7-15-9-1-4-12-13(5-9)18-8-16-12/h1-5,8,15H,7H2
InChIKeyBWEGPZNDFJGGHK-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.37
Rot. Bonds3

About 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile

5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile (PubChem CID 103818814) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
PubChem CID103818814
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3ncsc3c2)o1
InChIInChI=1S/C13H9N3OS/c14-6-10-2-3-11(17-10)7-15-9-1-4-12-13(5-9)18-8-16-12/h1-5,8,15H,7H2
InChIKeyBWEGPZNDFJGGHK-UHFFFAOYSA-N
XLogP3.37
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
5-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]furan-2-carbonitrile
CID 115743919
5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
CID 115671135
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894
5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
CID 107678453
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033
N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 103818834
N-[(4-aminocyclohexyl)methyl]-1,3-benzothiazol-6-amine
CID 59230547

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile (CID 103818814) is 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNc2ccc3ncsc3c2)o1.
What is the InChIKey of 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile?
The InChIKey is BWEGPZNDFJGGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c14-6-10-2-3-11(17-10)7-15-9-1-4-12-13(5-9)18-8-16-12/h1-5,8,15H,7H2.
What are the key properties of 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile?
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 103818814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).