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

C22H19ClN4O3S2 — CID 22530321

IUPAC(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(NCCO)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1
InChIInChI=1S/C22H19ClN4O3S2/c1-13-6-7-18-25-19(24-8-9-28)15(20(29)26(18)11-13)10-17-21(30)27(22(31)32-17)12-14-4-2-3-5-16(14)23/h2-7,10-11,24,28H,8-9,12H2,1H3/b17-10+
InChIKeyMAIOKQQVDAZQKX-LICLKQGHSA-N
MW487.01 g/mol
LogP3.46
Rot. Bonds6

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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530321) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID22530321
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC Name(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(NCCO)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1
InChIInChI=1S/C22H19ClN4O3S2/c1-13-6-7-18-25-19(24-8-9-28)15(20(29)26(18)11-13)10-17-21(30)27(22(31)32-17)12-14-4-2-3-5-16(14)23/h2-7,10-11,24,28H,8-9,12H2,1H3/b17-10+
InChIKeyMAIOKQQVDAZQKX-LICLKQGHSA-N
XLogP3.46
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530375
(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529458
3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4252373
5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3357819
3-[(2-chlorophenyl)methyl]-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5258688
5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3358530
3-butyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3468836
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5119056
(5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530217
(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529508
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3391035
5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3765733

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530321) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCO)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1.
What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MAIOKQQVDAZQKX-LICLKQGHSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-13-6-7-18-25-19(24-8-9-28)15(20(29)26(18)11-13)10-17-21(30)27(22(31)32-17)12-14-4-2-3-5-16(14)23/h2-7,10-11,24,28H,8-9,12H2,1H3/b17-10+.
What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.01 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).