3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile

C14H9N3S — CID 10125275

IUPAC3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(-c3nccs3)c2)c1
InChIInChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H
InChIKeyBQPNZAYDYUUAKO-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.47
Rot. Bonds2

About 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile

3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile (PubChem CID 10125275) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
PubChem CID10125275
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(-c3nccs3)c2)c1
InChIInChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H
InChIKeyBQPNZAYDYUUAKO-UHFFFAOYSA-N
XLogP3.47
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile (CID 10125275) is 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile is N#Cc1cccc(-n2ccc(-c3nccs3)c2)c1.
What is the InChIKey of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The InChIKey is BQPNZAYDYUUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H.
What are the key properties of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 10125275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).