2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile

C19H12FN3OS — CID 139297714

IUPAC2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2nc3cc(OCCF)ccc3s2)cc1
InChIInChI=1S/C19H12FN3OS/c20-7-8-24-16-5-6-18-17(10-16)23-19(25-18)15-3-1-13(2-4-15)9-14(11-21)12-22/h1-6,9-10H,7-8H2
InChIKeyPQCGIWDRTHWRMI-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.74
Rot. Bonds5

About 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile

2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile (PubChem CID 139297714) has the molecular formula C19H12FN3OS and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile
PubChem CID139297714
Molecular FormulaC19H12FN3OS
Molecular Weight349.39 g/mol
Exact Mass349.07
IUPAC Name2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2nc3cc(OCCF)ccc3s2)cc1
InChIInChI=1S/C19H12FN3OS/c20-7-8-24-16-5-6-18-17(10-16)23-19(25-18)15-3-1-13(2-4-15)9-14(11-21)12-22/h1-6,9-10H,7-8H2
InChIKeyPQCGIWDRTHWRMI-UHFFFAOYSA-N
XLogP4.74
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile (CID 139297714) is 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2nc3cc(OCCF)ccc3s2)cc1.
What is the InChIKey of 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile?
The InChIKey is PQCGIWDRTHWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3OS/c20-7-8-24-16-5-6-18-17(10-16)23-19(25-18)15-3-1-13(2-4-15)9-14(11-21)12-22/h1-6,9-10H,7-8H2.
What are the key properties of 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile?
2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile has a molecular weight of 349.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 139297714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).