2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H23N5O6S2 — CID 18805211

IUPAC2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CC(=O)O)C2=O)CC1
InChIInChI=1S/C22H23N5O6S2/c1-3-33-21(32)25-9-7-24(8-10-25)18-14(19(30)26-6-4-5-13(2)17(26)23-18)11-15-20(31)27(12-16(28)29)22(34)35-15/h4-6,11H,3,7-10,12H2,1-2H3,(H,28,29)/b15-11+
InChIKeyVAENTTNHLBHAKL-RVDMUPIBSA-N
MW517.59 g/mol
LogP1.57
Rot. Bonds5

About 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18805211) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID18805211
Molecular FormulaC22H23N5O6S2
Molecular Weight517.59 g/mol
Exact Mass517.11
IUPAC Name2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CC(=O)O)C2=O)CC1
InChIInChI=1S/C22H23N5O6S2/c1-3-33-21(32)25-9-7-24(8-10-25)18-14(19(30)26-6-4-5-13(2)17(26)23-18)11-15-20(31)27(12-16(28)29)22(34)35-15/h4-6,11H,3,7-10,12H2,1-2H3,(H,28,29)/b15-11+
InChIKeyVAENTTNHLBHAKL-RVDMUPIBSA-N
XLogP1.57
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18805211) is 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CC(=O)O)C2=O)CC1.
What is the InChIKey of 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is VAENTTNHLBHAKL-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c1-3-33-21(32)25-9-7-24(8-10-25)18-14(19(30)26-6-4-5-13(2)17(26)23-18)11-15-20(31)27(12-16(28)29)22(34)35-15/h4-6,11H,3,7-10,12H2,1-2H3,(H,28,29)/b15-11+.
What are the key properties of 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 517.59 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18805211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).