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

C28H30N4O5S — CID 6279484

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

(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6279484) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6279484
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C28H30N4O5S/c1-34-21-10-6-7-11-22(21)36-14-15-37-23-13-12-18(17-24(23)35-2)16-20-25(29)32-28(30-26(20)33)38-27(31-32)19-8-4-3-5-9-19/h6-7,10-13,16-17,19,29H,3-5,8-9,14-15H2,1-2H3/b20-16-,29-25-
• InChIKey: IXYPBJDPJKUOAQ-TVGNBBNESA-N
• XLogP: 5.36
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.36
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6279484) is (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

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

The InChIKey is IXYPBJDPJKUOAQ-TVGNBBNESA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-34-21-10-6-7-11-22(21)36-14-15-37-23-13-12-18(17-24(23)35-2)16-20-25(29)32-28(30-26(20)33)38-27(31-32)19-8-4-3-5-9-19/h6-7,10-13,16-17,19,29H,3-5,8-9,14-15H2,1-2H3/b20-16-,29-25-.

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

(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 534.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).