(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C26H18N4O2S — CID 6159895

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C26H18N4O2S/c1-16-10-11-21(17(2)13-16)32-24-19(26(31)30-12-6-5-9-23(30)29-24)14-18(15-27)25-28-20-7-3-4-8-22(20)33-25/h3-14H,1-2H3/b18-14+
InChIKeyBLONXUJRZCUFTO-NBVRZTHBSA-N
MW450.52 g/mol
LogP5.78
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 6159895) has the molecular formula C26H18N4O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID6159895
Molecular FormulaC26H18N4O2S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C26H18N4O2S/c1-16-10-11-21(17(2)13-16)32-24-19(26(31)30-12-6-5-9-23(30)29-24)14-18(15-27)25-28-20-7-3-4-8-22(20)33-25/h3-14H,1-2H3/b18-14+
InChIKeyBLONXUJRZCUFTO-NBVRZTHBSA-N
XLogP5.78
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
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 (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 6159895) is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is BLONXUJRZCUFTO-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H18N4O2S/c1-16-10-11-21(17(2)13-16)32-24-19(26(31)30-12-6-5-9-23(30)29-24)14-18(15-27)25-28-20-7-3-4-8-22(20)33-25/h3-14H,1-2H3/b18-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 450.52 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).