(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H19N5O3S — CID 118339489

IUPAC(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2nccc(N3CC4CN(C(=O)c5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C21H19N5O3S/c27-19-16(30-21(29)24-19)8-17-22-7-6-18(23-17)25-9-14-11-26(12-15(14)10-25)20(28)13-4-2-1-3-5-13/h1-8,14-15H,9-12H2,(H,24,27,29)/b16-8-
InChIKeyBEPVAMOSOQNLBY-PXNMLYILSA-N
MW421.48 g/mol
LogP2.01
Rot. Bonds3

About (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339489) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339489
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2nccc(N3CC4CN(C(=O)c5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C21H19N5O3S/c27-19-16(30-21(29)24-19)8-17-22-7-6-18(23-17)25-9-14-11-26(12-15(14)10-25)20(28)13-4-2-1-3-5-13/h1-8,14-15H,9-12H2,(H,24,27,29)/b16-8-
InChIKeyBEPVAMOSOQNLBY-PXNMLYILSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339489) is (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2nccc(N3CC4CN(C(=O)c5ccccc5)CC4C3)n2)S1.
What is the InChIKey of (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BEPVAMOSOQNLBY-PXNMLYILSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-19-16(30-21(29)24-19)8-17-22-7-6-18(23-17)25-9-14-11-26(12-15(14)10-25)20(28)13-4-2-1-3-5-13/h1-8,14-15H,9-12H2,(H,24,27,29)/b16-8-.
What are the key properties of (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).