(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22ClN5O3S2 — CID 92905969

IUPAC(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
InChIInChI=1S/C27H22ClN5O3S2/c28-18-5-3-6-19(15-18)30-10-12-31(13-11-30)24-21(25(34)32-9-2-1-8-23(32)29-24)16-22-26(35)33(27(37)38-22)17-20-7-4-14-36-20/h1-9,14-16H,10-13,17H2/b22-16+
InChIKeyPVWNQARRUSIUMG-CJLVFECKSA-N
MW564.09 g/mol
LogP4.67
Rot. Bonds5

About (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92905969) has the molecular formula C27H22ClN5O3S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID92905969
Molecular FormulaC27H22ClN5O3S2
Molecular Weight564.09 g/mol
Exact Mass563.09
IUPAC Name(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
InChIInChI=1S/C27H22ClN5O3S2/c28-18-5-3-6-19(15-18)30-10-12-31(13-11-30)24-21(25(34)32-9-2-1-8-23(32)29-24)16-22-26(35)33(27(37)38-22)17-20-7-4-14-36-20/h1-9,14-16H,10-13,17H2/b22-16+
InChIKeyPVWNQARRUSIUMG-CJLVFECKSA-N
XLogP4.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92905969) is (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1.
What is the InChIKey of (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PVWNQARRUSIUMG-CJLVFECKSA-N. The full InChI is InChI=1S/C27H22ClN5O3S2/c28-18-5-3-6-19(15-18)30-10-12-31(13-11-30)24-21(25(34)32-9-2-1-8-23(32)29-24)16-22-26(35)33(27(37)38-22)17-20-7-4-14-36-20/h1-9,14-16H,10-13,17H2/b22-16+.
What are the key properties of (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 564.09 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).