2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile

C18H11N5S — CID 71732792

IUPAC2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile
SMILESN#CC(c1cn2c(nc3ccccc32)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C18H11N5S/c19-9-11(17-20-13-6-2-4-8-16(13)24-17)14-10-23-15-7-3-1-5-12(15)21-18(23)22-14/h1-8,10-11H,(H,21,22)
InChIKeyISSSPVHYFUQRPB-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.08
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile (PubChem CID 71732792) has the molecular formula C18H11N5S and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile
PubChem CID71732792
Molecular FormulaC18H11N5S
Molecular Weight329.39 g/mol
Exact Mass329.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile
SMILESN#CC(c1cn2c(nc3ccccc32)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C18H11N5S/c19-9-11(17-20-13-6-2-4-8-16(13)24-17)14-10-23-15-7-3-1-5-12(15)21-18(23)22-14/h1-8,10-11H,(H,21,22)
InChIKeyISSSPVHYFUQRPB-UHFFFAOYSA-N
XLogP4.08
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732702
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
3H-imidazo[1,2-a]benzimidazol-2-ylmethanol
CID 84660991
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 2384938
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
(2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile
CID 11915847

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile (CID 71732792) is 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile is N#CC(c1cn2c(nc3ccccc32)[nH]1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile?
The InChIKey is ISSSPVHYFUQRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5S/c19-9-11(17-20-13-6-2-4-8-16(13)24-17)14-10-23-15-7-3-1-5-12(15)21-18(23)22-14/h1-8,10-11H,(H,21,22).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile has a molecular weight of 329.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 71732792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).