(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H26N6O2S2 — CID 98369798

IUPAC(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C23H26N6O2S2/c1-16(2)7-12-29-22(31)18(33-23(29)32)14-17-20(25-8-5-10-27-13-9-24-15-27)26-19-6-3-4-11-28(19)21(17)30/h3-4,6,9,11,13-16,25H,5,7-8,10,12H2,1-2H3/b18-14+
InChIKeyCHIQBNCJWKEMMD-NBVRZTHBSA-N
MW482.64 g/mol
LogP3.64
Rot. Bonds9

About (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98369798) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID98369798
Molecular FormulaC23H26N6O2S2
Molecular Weight482.64 g/mol
Exact Mass482.16
IUPAC Name(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C23H26N6O2S2/c1-16(2)7-12-29-22(31)18(33-23(29)32)14-17-20(25-8-5-10-27-13-9-24-15-27)26-19-6-3-4-11-28(19)21(17)30/h3-4,6,9,11,13-16,25H,5,7-8,10,12H2,1-2H3/b18-14+
InChIKeyCHIQBNCJWKEMMD-NBVRZTHBSA-N
XLogP3.64
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-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

5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348564
(5E)-3-octyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025447
(5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529419
(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93011936
3-hexyl-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3749492
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
3-(2-methylpropyl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3744867
(5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387349
(5E)-3-(2-methoxyethyl)-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529667
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3377568
(5Z)-3-(furan-2-ylmethyl)-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6074443
(5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94860711

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98369798) is (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S.
What is the InChIKey of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CHIQBNCJWKEMMD-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-16(2)7-12-29-22(31)18(33-23(29)32)14-17-20(25-8-5-10-27-13-9-24-15-27)26-19-6-3-4-11-28(19)21(17)30/h3-4,6,9,11,13-16,25H,5,7-8,10,12H2,1-2H3/b18-14+.
What are the key properties of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.64 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98369798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).