(Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

C33H29N7O4S2 — CID 53296985

About (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53296985) has the molecular formula C33H29N7O4S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53296985
• Molecular Formula: C33H29N7O4S2
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.17
• IUPAC Name: (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CC4C(=O)N(C5CC5)C(=S)N4Cc4c(/N=C(\[O-])c5ccccc5)on[n+]4C)cc3)sc2c1
• InChI: InChI=1S/C33H29N7O4S2/c1-19-8-15-24-27(16-19)46-31(35-24)21-9-11-22(12-10-21)34-28(41)17-25-32(43)40(23-13-14-23)33(45)39(25)18-26-30(44-37-38(26)2)36-29(42)20-6-4-3-5-7-20/h3-12,15-16,23,25H,13-14,17-18H2,1-2H3,(H-,34,35,36,37,41,42)
• InChIKey: CZPUZCOWAWAAGZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 130.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53296985) is (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

What is the SMILES notation for (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is Cc1ccc2nc(-c3ccc(NC(=O)CC4C(=O)N(C5CC5)C(=S)N4Cc4c(/N=C(\[O-])c5ccccc5)on[n+]4C)cc3)sc2c1.

What is the InChIKey of (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The InChIKey is CZPUZCOWAWAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O4S2/c1-19-8-15-24-27(16-19)46-31(35-24)21-9-11-22(12-10-21)34-28(41)17-25-32(43)40(23-13-14-23)33(45)39(25)18-26-30(44-37-38(26)2)36-29(42)20-6-4-3-5-7-20/h3-12,15-16,23,25H,13-14,17-18H2,1-2H3,(H-,34,35,36,37,41,42).

What are the key properties of (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

(Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 651.77 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[3-cyclopropyl-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53296985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).