(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H20ClN3O3S2 — CID 18816769

IUPAC(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1
InChIInChI=1S/C24H20ClN3O3S2/c25-17-10-4-5-11-18(17)31-21-16(22(29)27-13-7-6-12-20(27)26-21)14-19-23(30)28(24(32)33-19)15-8-2-1-3-9-15/h4-7,10-15H,1-3,8-9H2/b19-14+
InChIKeyVEOAQXAQHGATOE-XMHGGMMESA-N
MW498.03 g/mol
LogP5.67
Rot. Bonds4

About (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18816769) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18816769
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Name(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1
InChIInChI=1S/C24H20ClN3O3S2/c25-17-10-4-5-11-18(17)31-21-16(22(29)27-13-7-6-12-20(27)26-21)14-19-23(30)28(24(32)33-19)15-8-2-1-3-9-15/h4-7,10-15H,1-3,8-9H2/b19-14+
InChIKeyVEOAQXAQHGATOE-XMHGGMMESA-N
XLogP5.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18816769) is (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VEOAQXAQHGATOE-XMHGGMMESA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c25-17-10-4-5-11-18(17)31-21-16(22(29)27-13-7-6-12-20(27)26-21)14-19-23(30)28(24(32)33-19)15-8-2-1-3-9-15/h4-7,10-15H,1-3,8-9H2/b19-14+.
What are the key properties of (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18816769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).