(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C15H12N4O2S — CID 95980077

IUPAC(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1
InChIInChI=1S/C15H12N4O2S/c1-8-7-22-14(17-8)10(6-16)13(20)9-3-4-12-11(5-9)18-15(21)19(12)2/h3-5,7,10H,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyZLFRENIXWLLWRS-SNVBAGLBSA-N
MW312.35 g/mol
LogP2.12
Rot. Bonds3

About (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 95980077) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID95980077
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1
InChIInChI=1S/C15H12N4O2S/c1-8-7-22-14(17-8)10(6-16)13(20)9-3-4-12-11(5-9)18-15(21)19(12)2/h3-5,7,10H,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyZLFRENIXWLLWRS-SNVBAGLBSA-N
XLogP2.12
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 95980077) is (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1.
What is the InChIKey of (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is ZLFRENIXWLLWRS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-8-7-22-14(17-8)10(6-16)13(20)9-3-4-12-11(5-9)18-15(21)19(12)2/h3-5,7,10H,1-2H3,(H,18,21)/t10-/m1/s1.
What are the key properties of (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 312.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 95980077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).