N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

About N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (PubChem CID 53296954) has the molecular formula C36H30N7O4S2+ and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

Compound Name	N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
PubChem CID	53296954
Molecular Formula	C36H30N7O4S2+
Molecular Weight	688.82 g/mol
Exact Mass	688.18
IUPAC Name	N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
SMILES	Cc1ccc2nc(-c3ccc(NC(=O)CC4C(=O)N(c5ccccc5)C(=S)N4Cc4c(NC(=O)c5ccccc5)on[n+]4C)cc3)sc2c1
InChI	InChI=1S/C36H29N7O4S2/c1-22-13-18-27-30(19-22)49-34(38-27)24-14-16-25(17-15-24)37-31(44)20-28-35(46)43(26-11-7-4-8-12-26)36(48)42(28)21-29-33(47-40-41(29)2)39-32(45)23-9-5-3-6-10-23/h3-19,28H,20-21H2,1-2H3,(H-,37,38,39,40,44,45)/p+1
InChIKey	TYFSXDLYALYXLU-UHFFFAOYSA-O
XLogP	5.87
TPSA	124.55 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (CID 53296954) is N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

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

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

What is the InChIKey of N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The InChIKey is TYFSXDLYALYXLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H29N7O4S2/c1-22-13-18-27-30(19-22)49-34(38-27)24-14-16-25(17-15-24)37-31(44)20-28-35(46)43(26-11-7-4-8-12-26)36(48)42(28)21-29-33(47-40-41(29)2)39-32(45)23-9-5-3-6-10-23/h3-19,28H,20-21H2,1-2H3,(H-,37,38,39,40,44,45)/p+1.

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

N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide has a molecular weight of 688.82 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53296954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).