(6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H25N7O3S2 — CID 46258207

About (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46258207) has the molecular formula C26H25N7O3S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46258207
• Molecular Formula: C26H25N7O3S2
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.15
• IUPAC Name: (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)cc2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C26H25N7O3S2/c1-2-20-30-32-21(34)13-17(28-25(32)37-20)14-36-18-10-8-15(9-11-18)12-19-22(27)33-26(29-23(19)35)38-24(31-33)16-6-4-3-5-7-16/h8-13,16,27H,2-7,14H2,1H3/b19-12+,27-22-
• InChIKey: CRYMXXMNCLFQEF-AHDVGTACSA-N
• XLogP: 4.49
• TPSA: 125.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46258207) is (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)cc2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

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

The InChIKey is CRYMXXMNCLFQEF-AHDVGTACSA-N. The full InChI is InChI=1S/C26H25N7O3S2/c1-2-20-30-32-21(34)13-17(28-25(32)37-20)14-36-18-10-8-15(9-11-18)12-19-22(27)33-26(29-23(19)35)38-24(31-33)16-6-4-3-5-7-16/h8-13,16,27H,2-7,14H2,1H3/b19-12+,27-22-.

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

(6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 547.67 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46258207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).