2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile

C19H16N6OS — CID 123509086

IUPAC2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile
SMILESC=NCc1c(N)n[nH]c1C(C#N)Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C19H16N6OS/c1-22-10-13-17(24-25-18(13)21)11(9-20)8-12-6-7-15(26-12)19-23-14-4-2-3-5-16(14)27-19/h2-7,11H,1,8,10H2,(H3,21,24,25)
InChIKeyPDYPWCYUTJLTHM-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile

2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile (PubChem CID 123509086) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile
PubChem CID123509086
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile
SMILESC=NCc1c(N)n[nH]c1C(C#N)Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C19H16N6OS/c1-22-10-13-17(24-25-18(13)21)11(9-20)8-12-6-7-15(26-12)19-23-14-4-2-3-5-16(14)27-19/h2-7,11H,1,8,10H2,(H3,21,24,25)
InChIKeyPDYPWCYUTJLTHM-UHFFFAOYSA-N
XLogP3.91
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile?
The IUPAC name of 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile (CID 123509086) is 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile.
What is the SMILES notation for 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile?
The canonical SMILES for 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile is C=NCc1c(N)n[nH]c1C(C#N)Cc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile?
The InChIKey is PDYPWCYUTJLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-22-10-13-17(24-25-18(13)21)11(9-20)8-12-6-7-15(26-12)19-23-14-4-2-3-5-16(14)27-19/h2-7,11H,1,8,10H2,(H3,21,24,25).
What are the key properties of 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile?
2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile has a molecular weight of 376.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[(methylideneamino)methyl]-1H-pyrazol-5-yl]-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propanenitrile is sourced from PubChem (CID 123509086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).