2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile

C14H12N4S — CID 116966293

IUPAC2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1nc2cc(-c3csc(CC#N)n3)ccc2n1C
InChIInChI=1S/C14H12N4S/c1-9-16-11-7-10(3-4-13(11)18(9)2)12-8-19-14(17-12)5-6-15/h3-4,7-8H,5H2,1-2H3
InChIKeyDQCCNURMJILSPN-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.07
Rot. Bonds2

About 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 116966293) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID116966293
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1nc2cc(-c3csc(CC#N)n3)ccc2n1C
InChIInChI=1S/C14H12N4S/c1-9-16-11-7-10(3-4-13(11)18(9)2)12-8-19-14(17-12)5-6-15/h3-4,7-8H,5H2,1-2H3
InChIKeyDQCCNURMJILSPN-UHFFFAOYSA-N
XLogP3.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile (CID 116966293) is 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile is Cc1nc2cc(-c3csc(CC#N)n3)ccc2n1C.
What is the InChIKey of 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is DQCCNURMJILSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-9-16-11-7-10(3-4-13(11)18(9)2)12-8-19-14(17-12)5-6-15/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 268.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 116966293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).