N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C22H20F2N6O6S — CID 16620541

About N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 16620541) has the molecular formula C22H20F2N6O6S and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
• PubChem CID: 16620541
• Molecular Formula: C22H20F2N6O6S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.11
• IUPAC Name: N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C2=O)n(C)c1=O
• InChI: InChI=1S/C22H20F2N6O6S/c1-27-17-16(19(33)28(2)21(27)34)29(11-26-17)10-15(31)25-7-8-30-18(32)14(37-22(30)35)9-12-3-5-13(6-4-12)36-20(23)24/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,25,31)/b14-9-
• InChIKey: VYFAZSYZGRHNIQ-ZROIWOOFSA-N
• XLogP: 0.89
• TPSA: 137.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 16620541) is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

What is the SMILES notation for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The canonical SMILES for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C2=O)n(C)c1=O.

What is the InChIKey of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The InChIKey is VYFAZSYZGRHNIQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H20F2N6O6S/c1-27-17-16(19(33)28(2)21(27)34)29(11-26-17)10-15(31)25-7-8-30-18(32)14(37-22(30)35)9-12-3-5-13(6-4-12)36-20(23)24/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,25,31)/b14-9-.

What are the key properties of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 534.50 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 16620541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).