(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C17H11N5OS — CID 129358178

IUPAC(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c([C@@H](C#N)C(=O)c2ccc3nsnc3c2)nc2ccccc21
InChIInChI=1S/C17H11N5OS/c1-22-15-5-3-2-4-13(15)19-17(22)11(9-18)16(23)10-6-7-12-14(8-10)21-24-20-12/h2-8,11H,1H3/t11-/m0/s1
InChIKeyCUHOYHRACMSNHD-NSHDSACASA-N
MW333.38 g/mol
LogP3.07
Rot. Bonds3

About (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 129358178) has the molecular formula C17H11N5OS and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID129358178
Molecular FormulaC17H11N5OS
Molecular Weight333.38 g/mol
Exact Mass333.07
IUPAC Name(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c([C@@H](C#N)C(=O)c2ccc3nsnc3c2)nc2ccccc21
InChIInChI=1S/C17H11N5OS/c1-22-15-5-3-2-4-13(15)19-17(22)11(9-18)16(23)10-6-7-12-14(8-10)21-24-20-12/h2-8,11H,1H3/t11-/m0/s1
InChIKeyCUHOYHRACMSNHD-NSHDSACASA-N
XLogP3.07
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
CID 124615155
N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide
CID 4830567

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 129358178) is (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cn1c([C@@H](C#N)C(=O)c2ccc3nsnc3c2)nc2ccccc21.
What is the InChIKey of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is CUHOYHRACMSNHD-NSHDSACASA-N. The full InChI is InChI=1S/C17H11N5OS/c1-22-15-5-3-2-4-13(15)19-17(22)11(9-18)16(23)10-6-7-12-14(8-10)21-24-20-12/h2-8,11H,1H3/t11-/m0/s1.
What are the key properties of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 333.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 129358178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).