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

C20H16N6S — CID 11284854

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1
InChIInChI=1S/C20H16N6S/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,25H,8,11H2,(H,23,24,26)/b19-15+
InChIKeyCEGDZDZFPXLDNB-XDJHFCHBSA-N
MW372.46 g/mol
LogP3.94
Rot. Bonds5

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11284854) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11284854
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1
InChIInChI=1S/C20H16N6S/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,25H,8,11H2,(H,23,24,26)/b19-15+
InChIKeyCEGDZDZFPXLDNB-XDJHFCHBSA-N
XLogP3.94
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.94
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-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 11284854) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is CEGDZDZFPXLDNB-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H16N6S/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,25H,8,11H2,(H,23,24,26)/b19-15+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 372.46 g/mol, XLogP of 3.94, 5 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-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11284854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).