3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile

C18H10N6OS — CID 2958610

IUPAC3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H10N6OS/c19-8-10(16-12(9-20)17(21)24-23-16)7-11-5-6-14(25-11)18-22-13-3-1-2-4-15(13)26-18/h1-7H,(H3,21,23,24)
InChIKeyKCEFBRXSCONFOL-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.80
Rot. Bonds3

About 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 2958610) has the molecular formula C18H10N6OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID2958610
Molecular FormulaC18H10N6OS
Molecular Weight358.39 g/mol
Exact Mass358.06
IUPAC Name3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H10N6OS/c19-8-10(16-12(9-20)17(21)24-23-16)7-11-5-6-14(25-11)18-22-13-3-1-2-4-15(13)26-18/h1-7H,(H3,21,23,24)
InChIKeyKCEFBRXSCONFOL-UHFFFAOYSA-N
XLogP3.80
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile (CID 2958610) is 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is KCEFBRXSCONFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6OS/c19-8-10(16-12(9-20)17(21)24-23-16)7-11-5-6-14(25-11)18-22-13-3-1-2-4-15(13)26-18/h1-7H,(H3,21,23,24).
What are the key properties of 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 358.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2958610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).