(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H18N4O3S — CID 148796335

About (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 148796335) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 148796335
• Molecular Formula: C19H18N4O3S
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.11
• IUPAC Name: (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)S1
• InChI: InChI=1S/C19H18N4O3S/c24-18-16(27-19(25)22-18)12-14-5-6-20-17(21-14)11-13-1-3-15(4-2-13)23-7-9-26-10-8-23/h1-6,12H,7-11H2,(H,22,24,25)/b16-12-
• InChIKey: ONDWTGCSPJNMMX-VBKFSLOCSA-N
• XLogP: 2.23
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 148796335) is (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ONDWTGCSPJNMMX-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-18-16(27-19(25)22-18)12-14-5-6-20-17(21-14)11-13-1-3-15(4-2-13)23-7-9-26-10-8-23/h1-6,12H,7-11H2,(H,22,24,25)/b16-12-.

What are the key properties of (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 148796335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).