[4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate

C28H28N4O5S2 — CID 56687554

About [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate

[4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 56687554) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
• PubChem CID: 56687554
• Molecular Formula: C28H28N4O5S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.15
• IUPAC Name: [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
• SMILES: [H]/N=C1C(=C\c2cc(CC=C)c(OS(=O)(=O)c3ccccc3)c(OC)c2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C28H28N4O5S2/c1-3-10-20-15-18(17-23(36-2)24(20)37-39(34,35)21-13-8-5-9-14-21)16-22-25(29)32-28(30-26(22)33)38-27(31-32)19-11-6-4-7-12-19/h3,5,8-9,13-17,19,29H,1,4,6-7,10-12H2,2H3/b22-16+,29-25-
• InChIKey: DPUBHHLMOWZTKU-YSKLIXNHSA-N
• XLogP: 5.39
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.39
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

The IUPAC name of [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (CID 56687554) is [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.

What is the SMILES notation for [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

The canonical SMILES for [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate is [H]/N=C1C(=C\c2cc(CC=C)c(OS(=O)(=O)c3ccccc3)c(OC)c2)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

What is the InChIKey of [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

The InChIKey is DPUBHHLMOWZTKU-YSKLIXNHSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-3-10-20-15-18(17-23(36-2)24(20)37-39(34,35)21-13-8-5-9-14-21)16-22-25(29)32-28(30-26(22)33)38-27(31-32)19-11-6-4-7-12-19/h3,5,8-9,13-17,19,29H,1,4,6-7,10-12H2,2H3/b22-16+,29-25-.

What are the key properties of [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

[4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 564.69 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 56687554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).