5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23FN4O2S2 — CID 5259205

IUPAC5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H23FN4O2S2/c1-3-4-11-26-20-18(22(30)28-12-5-6-15(2)21(28)27-20)13-19-23(31)29(24(32)33-19)14-16-7-9-17(25)10-8-16/h5-10,12-13,26H,3-4,11,14H2,1-2H3
InChIKeyWZWIILGYWOTALY-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.76
Rot. Bonds7

About 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5259205) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5259205
Molecular FormulaC24H23FN4O2S2
Molecular Weight482.61 g/mol
Exact Mass482.12
IUPAC Name5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H23FN4O2S2/c1-3-4-11-26-20-18(22(30)28-12-5-6-15(2)21(28)27-20)13-19-23(31)29(24(32)33-19)14-16-7-9-17(25)10-8-16/h5-10,12-13,26H,3-4,11,14H2,1-2H3
InChIKeyWZWIILGYWOTALY-UHFFFAOYSA-N
XLogP4.76
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805955
3-[(4-fluorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5209365
5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3714203
(5Z)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070811
(5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529727
(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530440
(5Z)-3-benzyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6186628
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(hexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805789
3-butyl-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3351251
3-benzyl-5-[[2-(2-methoxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3784848
5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3573482
(5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529398

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5259205) is 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WZWIILGYWOTALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c1-3-4-11-26-20-18(22(30)28-12-5-6-15(2)21(28)27-20)13-19-23(31)29(24(32)33-19)14-16-7-9-17(25)10-8-16/h5-10,12-13,26H,3-4,11,14H2,1-2H3.
What are the key properties of 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(butylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5259205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).