2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile

C21H17N3OS — CID 2308215

IUPAC2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile
SMILESCC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1
InChIInChI=1S/C21H17N3OS/c1-14-10-16(11-15(2)24(14)13-17-6-5-9-25-17)18(12-22)21-23-19-7-3-4-8-20(19)26-21/h3-11H,13H2,1-2H3
InChIKeyYFAHCXLJNIZRAU-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.49
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile (PubChem CID 2308215) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile
PubChem CID2308215
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile
SMILESCC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1
InChIInChI=1S/C21H17N3OS/c1-14-10-16(11-15(2)24(14)13-17-6-5-9-25-17)18(12-22)21-23-19-7-3-4-8-20(19)26-21/h3-11H,13H2,1-2H3
InChIKeyYFAHCXLJNIZRAU-UHFFFAOYSA-N
XLogP5.49
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile (CID 2308215) is 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile is CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile?
The InChIKey is YFAHCXLJNIZRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14-10-16(11-15(2)24(14)13-17-6-5-9-25-17)18(12-22)21-23-19-7-3-4-8-20(19)26-21/h3-11H,13H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile has a molecular weight of 359.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethyl-4-pyridinylidene]acetonitrile is sourced from PubChem (CID 2308215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).