(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C15H17N3O2S — CID 8822016

IUPAC(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/CCCOCc2ccco2)n1
InChIInChI=1S/C15H17N3O2S/c1-12-11-21-15(18-12)13(8-16)9-17-5-3-6-19-10-14-4-2-7-20-14/h2,4,7,9,11,13H,3,5-6,10H2,1H3/b17-9+/t13-/m0/s1
InChIKeyIQJVMMJQKFOMJB-YRUBURHZSA-N
MW303.39 g/mol
LogP3.33
Rot. Bonds8

About (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8822016) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8822016
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/CCCOCc2ccco2)n1
InChIInChI=1S/C15H17N3O2S/c1-12-11-21-15(18-12)13(8-16)9-17-5-3-6-19-10-14-4-2-7-20-14/h2,4,7,9,11,13H,3,5-6,10H2,1H3/b17-9+/t13-/m0/s1
InChIKeyIQJVMMJQKFOMJB-YRUBURHZSA-N
XLogP3.33
TPSA71.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8822016) is (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@@H](C#N)/C=N/CCCOCc2ccco2)n1.
What is the InChIKey of (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is IQJVMMJQKFOMJB-YRUBURHZSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-12-11-21-15(18-12)13(8-16)9-17-5-3-6-19-10-14-4-2-7-20-14/h2,4,7,9,11,13H,3,5-6,10H2,1H3/b17-9+/t13-/m0/s1.
What are the key properties of (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 303.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(furan-2-ylmethoxy)propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8822016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).