2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C18H9N5OS — CID 4571773

IUPAC2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C18H9N5OS/c19-8-11(17(22)12(9-20)10-21)7-13-5-6-15(24-13)18-23-14-3-1-2-4-16(14)25-18/h1-7H,22H2
InChIKeyIJEIILWFVRLGRM-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.72
Rot. Bonds3

About 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 4571773) has the molecular formula C18H9N5OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID4571773
Molecular FormulaC18H9N5OS
Molecular Weight343.37 g/mol
Exact Mass343.05
IUPAC Name2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C18H9N5OS/c19-8-11(17(22)12(9-20)10-21)7-13-5-6-15(24-13)18-23-14-3-1-2-4-16(14)25-18/h1-7H,22H2
InChIKeyIJEIILWFVRLGRM-UHFFFAOYSA-N
XLogP3.72
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 74671446
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3653005
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4685882
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 4571773) is 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is IJEIILWFVRLGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5OS/c19-8-11(17(22)12(9-20)10-21)7-13-5-6-15(24-13)18-23-14-3-1-2-4-16(14)25-18/h1-7H,22H2.
What are the key properties of 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 343.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4571773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).