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

C23H19FN4O2S2 — CID 5209365

IUPAC3-[(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
SMILESC=CCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H19FN4O2S2/c1-3-10-25-19-17(21(29)27-11-4-5-14(2)20(27)26-19)12-18-22(30)28(23(31)32-18)13-15-6-8-16(24)9-7-15/h3-9,11-12,25H,1,10,13H2,2H3
InChIKeyYKHHCBQUBGBWHC-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 5209365) has the molecular formula C23H19FN4O2S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID5209365
Molecular FormulaC23H19FN4O2S2
Molecular Weight466.56 g/mol
Exact Mass466.09
IUPAC Name3-[(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
SMILESC=CCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H19FN4O2S2/c1-3-10-25-19-17(21(29)27-11-4-5-14(2)20(27)26-19)12-18-22(30)28(23(31)32-18)13-15-6-8-16(24)9-7-15/h3-9,11-12,25H,1,10,13H2,2H3
InChIKeyYKHHCBQUBGBWHC-UHFFFAOYSA-N
XLogP4.14
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[(4-methoxyphenyl)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 6007409
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
5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3817520
(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
(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
(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
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
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
(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-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18817474
(5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530256
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 3995839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is YKHHCBQUBGBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S2/c1-3-10-25-19-17(21(29)27-11-4-5-14(2)20(27)26-19)12-18-22(30)28(23(31)32-18)13-15-6-8-16(24)9-7-15/h3-9,11-12,25H,1,10,13H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 466.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5209365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).