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

C23H21FN4O3S2 — CID 22530403

IUPAC(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H21FN4O3S2/c1-14-3-8-19-26-20(25-9-10-31-2)17(21(29)27(19)12-14)11-18-22(30)28(23(32)33-18)13-15-4-6-16(24)7-5-15/h3-8,11-12,25H,9-10,13H2,1-2H3/b18-11+
InChIKeyRHVLONPXUJLEKP-WOJGMQOQSA-N
MW484.58 g/mol
LogP3.60
Rot. Bonds7

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530403) has the molecular formula C23H21FN4O3S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID22530403
Molecular FormulaC23H21FN4O3S2
Molecular Weight484.58 g/mol
Exact Mass484.10
IUPAC Name(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H21FN4O3S2/c1-14-3-8-19-26-20(25-9-10-31-2)17(21(29)27(19)12-14)11-18-22(30)28(23(32)33-18)13-15-4-6-16(24)7-5-15/h3-8,11-12,25H,9-10,13H2,1-2H3/b18-11+
InChIKeyRHVLONPXUJLEKP-WOJGMQOQSA-N
XLogP3.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805803
(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-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805800
3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3383903
(5Z)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130868
(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529682
(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
5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786491
(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529666
(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
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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530403) is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-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-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RHVLONPXUJLEKP-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H21FN4O3S2/c1-14-3-8-19-26-20(25-9-10-31-2)17(21(29)27(19)12-14)11-18-22(30)28(23(32)33-18)13-15-4-6-16(24)7-5-15/h3-8,11-12,25H,9-10,13H2,1-2H3/b18-11+.
What are the key properties of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).