1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile

C12H7N3S — CID 99713917

IUPAC1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C12H7N3S/c13-8-9-4-3-7-15(9)12-14-10-5-1-2-6-11(10)16-12/h1-7H
InChIKeyRXNDDIIMQHYOOP-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.96
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile

1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile (PubChem CID 99713917) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
PubChem CID99713917
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C12H7N3S/c13-8-9-4-3-7-15(9)12-14-10-5-1-2-6-11(10)16-12/h1-7H
InChIKeyRXNDDIIMQHYOOP-UHFFFAOYSA-N
XLogP2.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
CID 58036200
CID 58036200
1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
5-amino-1-(1,3-benzothiazol-2-yl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
CID 102796709
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796706
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione
CID 91899621

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile (CID 99713917) is 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile?
The InChIKey is RXNDDIIMQHYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c13-8-9-4-3-7-15(9)12-14-10-5-1-2-6-11(10)16-12/h1-7H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile?
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile has a molecular weight of 225.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 99713917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).