5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile

C13H9N3S2 — CID 164611856

IUPAC5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C13H9N3S2/c14-6-11-2-3-12(17-11)8-15-10-1-4-13-9(5-10)7-16-18-13/h1-5,7,15H,8H2
InChIKeyYNQYTBKFYALDND-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.84
Rot. Bonds3

About 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile

5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile (PubChem CID 164611856) has the molecular formula C13H9N3S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile
PubChem CID164611856
Molecular FormulaC13H9N3S2
Molecular Weight271.37 g/mol
Exact Mass271.02
IUPAC Name5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C13H9N3S2/c14-6-11-2-3-12(17-11)8-15-10-1-4-13-9(5-10)7-16-18-13/h1-5,7,15H,8H2
InChIKeyYNQYTBKFYALDND-UHFFFAOYSA-N
XLogP3.84
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164612911
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164614975
N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164622452
N-[1-(2-fluorophenyl)ethyl]-1,2-benzothiazol-5-amine
CID 154866245
N-tert-butyl-1,2-benzothiazol-5-amine
CID 58710019
N-(2-methylbutan-2-yl)-1,2-benzothiazol-5-amine
CID 71046918
N-ethyl-1,2-benzothiazol-5-amine
CID 89221507
5-(5-Amino-1-benzothiophen-2-yl)pyridine-3-carbonitrile
CID 121278983
N-methyl-1,2-benzothiazol-5-amine
CID 122640244
N-propan-2-yl-1,2-benzothiazol-5-amine
CID 131106528
1,2-Benzothiazol-5-amine;2,3-dimethylthiophene
CID 142091740
5-[(1-Benzothiophen-5-ylamino)methyl]thiophene-3-carbonitrile
CID 79613916

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile (CID 164611856) is 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2ccc3sncc3c2)s1.
What is the InChIKey of 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is YNQYTBKFYALDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S2/c14-6-11-2-3-12(17-11)8-15-10-1-4-13-9(5-10)7-16-18-13/h1-5,7,15H,8H2.
What are the key properties of 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile?
5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 271.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2-benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 164611856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).