(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N4O3S2 — CID 1391518

IUPAC(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1c(NC[C@@H]2CCCO2)nc2ccccn2c1=O
InChIInChI=1S/C17H16N4O3S2/c22-15-12(26-17(25)20-15)8-11-14(18-9-10-4-3-7-24-10)19-13-5-1-2-6-21(13)16(11)23/h1-2,5-6,8,10,18H,3-4,7,9H2,(H,20,22,25)/b12-8-/t10-/m0/s1
InChIKeyBWOCIMCBEVYQRH-UVIKPUKZSA-N
MW388.47 g/mol
LogP1.77
Rot. Bonds4

About (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1391518) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1391518
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1c(NC[C@@H]2CCCO2)nc2ccccn2c1=O
InChIInChI=1S/C17H16N4O3S2/c22-15-12(26-17(25)20-15)8-11-14(18-9-10-4-3-7-24-10)19-13-5-1-2-6-21(13)16(11)23/h1-2,5-6,8,10,18H,3-4,7,9H2,(H,20,22,25)/b12-8-/t10-/m0/s1
InChIKeyBWOCIMCBEVYQRH-UVIKPUKZSA-N
XLogP1.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.77
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'}

Analyze (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-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

3-methyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146786
5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912897
(5Z)-3-[(2R)-butan-2-yl]-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92521357
3-(3-methoxypropyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891595
(5Z)-5-[[9-methyl-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6860774
5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3253777
(5Z)-3-cyclohexyl-5-[[9-methyl-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6561670
5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3725006
3-(furan-2-ylmethyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3396345
2-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462550
3-(3-methoxypropyl)-5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3147485
(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529855

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1391518) is (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1c(NC[C@@H]2CCCO2)nc2ccccn2c1=O.
What is the InChIKey of (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BWOCIMCBEVYQRH-UVIKPUKZSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c22-15-12(26-17(25)20-15)8-11-14(18-9-10-4-3-7-24-10)19-13-5-1-2-6-21(13)16(11)23/h1-2,5-6,8,10,18H,3-4,7,9H2,(H,20,22,25)/b12-8-/t10-/m0/s1.
What are the key properties of (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1391518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).