(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

C25H26N4O3S2 — CID 6070811

IUPAC(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
SMILESCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C25H26N4O3S2/c1-16-7-9-18(10-8-16)15-29-24(31)20(34-25(29)33)14-19-21(26-11-5-13-32-3)27-22-17(2)6-4-12-28(22)23(19)30/h4,6-10,12,14,26H,5,11,13,15H2,1-3H3/b20-14-
InChIKeyACXGEWXDSPYUSI-ZHZULCJRSA-N
MW494.64 g/mol
LogP4.16
Rot. Bonds8

About (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

(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 (PubChem CID 6070811) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6070811
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name(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
SMILESCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C25H26N4O3S2/c1-16-7-9-18(10-8-16)15-29-24(31)20(34-25(29)33)14-19-21(26-11-5-13-32-3)27-22-17(2)6-4-12-28(22)23(19)30/h4,6-10,12,14,26H,5,11,13,15H2,1-3H3/b20-14-
InChIKeyACXGEWXDSPYUSI-ZHZULCJRSA-N
XLogP4.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.16
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'}

Analyze (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 with MolForge

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Related Compounds

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
3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4594083
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
(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-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112347
(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-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-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678621
(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-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722492
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is ACXGEWXDSPYUSI-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-16-7-9-18(10-8-16)15-29-24(31)20(34-25(29)33)14-19-21(26-11-5-13-32-3)27-22-17(2)6-4-12-28(22)23(19)30/h4,6-10,12,14,26H,5,11,13,15H2,1-3H3/b20-14-.
What are the key properties of (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?
(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 has a molecular weight of 494.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6070811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).