2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H29IN4O5S — CID 3745615

About 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3745615) has the molecular formula C28H29IN4O5S and a molecular weight of 660.53 g/mol. Its IUPAC name is 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3745615
• Molecular Formula: C28H29IN4O5S
• Molecular Weight: 660.53 g/mol
• Exact Mass: 660.09
• IUPAC Name: 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(I)c(OCCOc3ccccc3OC)c(OC)c2)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C28H29IN4O5S/c1-35-21-10-6-7-11-22(21)37-12-13-38-24-20(29)15-17(16-23(24)36-2)14-19-25(30)33-28(31-26(19)34)39-27(32-33)18-8-4-3-5-9-18/h6-7,10-11,14-16,18,30H,3-5,8-9,12-13H2,1-2H3/b19-14?,30-25+
• InChIKey: IMSJRAVMMWKFHP-ZESAFHDISA-N
• XLogP: 5.97
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3745615) is 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(I)c(OCCOc3ccccc3OC)c(OC)c2)C(=O)N=C2SC(C3CCCCC3)=NN21.

What is the InChIKey of 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is IMSJRAVMMWKFHP-ZESAFHDISA-N. The full InChI is InChI=1S/C28H29IN4O5S/c1-35-21-10-6-7-11-22(21)37-12-13-38-24-20(29)15-17(16-23(24)36-2)14-19-25(30)33-28(31-26(19)34)39-27(32-33)18-8-4-3-5-9-18/h6-7,10-11,14-16,18,30H,3-5,8-9,12-13H2,1-2H3/b19-14?,30-25+.

What are the key properties of 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 660.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3745615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).