(Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

C32H30N6O4S — CID 53297049

About (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297049) has the molecular formula C32H30N6O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297049
• Molecular Formula: C32H30N6O4S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.20
• IUPAC Name: (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CCN1C(=O)C(CC(=O)Nc2ccc(/C=C/c3ccccc3)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S
• InChI: InChI=1S/C32H30N6O4S/c1-3-37-31(41)26(20-28(39)33-25-18-16-23(17-19-25)15-14-22-10-6-4-7-11-22)38(32(37)43)21-27-30(42-35-36(27)2)34-29(40)24-12-8-5-9-13-24/h4-19,26H,3,20-21H2,1-2H3,(H-,33,34,35,39,40)/b15-14+
• InChIKey: FVPYNQUTCKILGQ-CCEZHUSRSA-N
• XLogP: 3.45
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297049) is (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

What is the SMILES notation for (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CCN1C(=O)C(CC(=O)Nc2ccc(/C=C/c3ccccc3)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S.

What is the InChIKey of (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The InChIKey is FVPYNQUTCKILGQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H30N6O4S/c1-3-37-31(41)26(20-28(39)33-25-18-16-23(17-19-25)15-14-22-10-6-4-7-11-22)38(32(37)43)21-27-30(42-35-36(27)2)34-29(40)24-12-8-5-9-13-24/h4-19,26H,3,20-21H2,1-2H3,(H-,33,34,35,39,40)/b15-14+.

What are the key properties of (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

(Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 594.70 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[3-ethyl-4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).