5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22FN5O2S2 — CID 3791407

IUPAC5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(C=C3SC(=S)N(C)C3=O)c(=O)n2c1
InChIInChI=1S/C24H22FN5O2S2/c1-15-3-8-20-26-21(29-11-9-28(10-12-29)17-6-4-16(25)5-7-17)18(22(31)30(20)14-15)13-19-23(32)27(2)24(33)34-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNCHSQQACYSYAPK-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.30
Rot. Bonds3

About 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3791407) has the molecular formula C24H22FN5O2S2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3791407
Molecular FormulaC24H22FN5O2S2
Molecular Weight495.61 g/mol
Exact Mass495.12
IUPAC Name5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(C=C3SC(=S)N(C)C3=O)c(=O)n2c1
InChIInChI=1S/C24H22FN5O2S2/c1-15-3-8-20-26-21(29-11-9-28(10-12-29)17-6-4-16(25)5-7-17)18(22(31)30(20)14-15)13-19-23(32)27(2)24(33)34-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNCHSQQACYSYAPK-UHFFFAOYSA-N
XLogP3.30
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6169072
5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4630459
(5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805860
acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)
CID 163330546
acetic acid;(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45128347
(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805720
3-ethyl-5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340304
3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3747285
3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4630889
3-ethyl-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419358
5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3147288
5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3844658

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3791407) is 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(C=C3SC(=S)N(C)C3=O)c(=O)n2c1.
What is the InChIKey of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NCHSQQACYSYAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S2/c1-15-3-8-20-26-21(29-11-9-28(10-12-29)17-6-4-16(25)5-7-17)18(22(31)30(20)14-15)13-19-23(32)27(2)24(33)34-19/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.61 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3791407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).