(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C12H11N3OS — CID 8811081

IUPAC(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/Cc2ccco2)n1
InChIInChI=1S/C12H11N3OS/c1-9-8-17-12(15-9)10(5-13)6-14-7-11-3-2-4-16-11/h2-4,6,8,10H,7H2,1H3/b14-6+/t10-/m0/s1
InChIKeyLLCISDRPUWSERU-XPWNQWCVSA-N
MW245.31 g/mol
LogP2.92
Rot. Bonds4

About (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8811081) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8811081
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/Cc2ccco2)n1
InChIInChI=1S/C12H11N3OS/c1-9-8-17-12(15-9)10(5-13)6-14-7-11-3-2-4-16-11/h2-4,6,8,10H,7H2,1H3/b14-6+/t10-/m0/s1
InChIKeyLLCISDRPUWSERU-XPWNQWCVSA-N
XLogP2.92
TPSA62.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8811081) is (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@@H](C#N)/C=N/Cc2ccco2)n1.
What is the InChIKey of (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is LLCISDRPUWSERU-XPWNQWCVSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-9-8-17-12(15-9)10(5-13)6-14-7-11-3-2-4-16-11/h2-4,6,8,10H,7H2,1H3/b14-6+/t10-/m0/s1.
What are the key properties of (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 245.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).