(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile

C19H14N6S — CID 11157555

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C19H14N6S/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,24H,12H2,(H,22,23,25)/b18-14+
InChIKeyDAWPHNTYTPLANE-NBVRZTHBSA-N
MW358.43 g/mol
LogP3.89
Rot. Bonds4

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11157555) has the molecular formula C19H14N6S and a molecular weight of 358.43 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11157555
Molecular FormulaC19H14N6S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C19H14N6S/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,24H,12H2,(H,22,23,25)/b18-14+
InChIKeyDAWPHNTYTPLANE-NBVRZTHBSA-N
XLogP3.89
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.89
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 (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile (CID 11157555) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2cccnc2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is DAWPHNTYTPLANE-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H14N6S/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,24H,12H2,(H,22,23,25)/b18-14+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 358.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11157555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).