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

C25H15ClN4O2S — CID 6299588

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C25H15ClN4O2S/c1-15-12-17(9-10-19(15)26)32-23-18(25(31)30-11-5-4-8-22(30)29-23)13-16(14-27)24-28-20-6-2-3-7-21(20)33-24/h2-13H,1H3/b16-13+
InChIKeyPYPNNLRPHOOETD-DTQAZKPQSA-N
MW470.94 g/mol
LogP6.12
Rot. Bonds4

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 6299588) has the molecular formula C25H15ClN4O2S and a molecular weight of 470.94 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID6299588
Molecular FormulaC25H15ClN4O2S
Molecular Weight470.94 g/mol
Exact Mass470.06
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C25H15ClN4O2S/c1-15-12-17(9-10-19(15)26)32-23-18(25(31)30-11-5-4-8-22(30)29-23)13-16(14-27)24-28-20-6-2-3-7-21(20)33-24/h2-13H,1H3/b16-13+
InChIKeyPYPNNLRPHOOETD-DTQAZKPQSA-N
XLogP6.12
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.12
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-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 6299588) is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-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-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is PYPNNLRPHOOETD-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H15ClN4O2S/c1-15-12-17(9-10-19(15)26)32-23-18(25(31)30-11-5-4-8-22(30)29-23)13-16(14-27)24-28-20-6-2-3-7-21(20)33-24/h2-13H,1H3/b16-13+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 470.94 g/mol, XLogP of 6.12, 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-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6299588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).