[6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C33H37N4O3S2+ — CID 89297535

About [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 89297535) has the molecular formula C33H37N4O3S2+ and a molecular weight of 601.82 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 89297535
• Molecular Formula: C33H37N4O3S2+
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.23
• IUPAC Name: [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCC(=O)N3CCSC3=S)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C33H36N4O3S2/c1-5-35(6-2)22-13-15-26-28(19-22)40-29-20-23(36(7-3)8-4)14-16-27(29)31(26)24-11-9-10-12-25(24)32(39)34-21-30(38)37-17-18-42-33(37)41/h9-16,19-20H,5-8,17-18,21H2,1-4H3/p+1
• InChIKey: GAYUBAXKUVLLFY-UHFFFAOYSA-O
• XLogP: 5.45
• TPSA: 68.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 89297535) is [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCC(=O)N3CCSC3=S)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is GAYUBAXKUVLLFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N4O3S2/c1-5-35(6-2)22-13-15-26-28(19-22)40-29-20-23(36(7-3)8-4)14-16-27(29)31(26)24-11-9-10-12-25(24)32(39)34-21-30(38)37-17-18-42-33(37)41/h9-16,19-20H,5-8,17-18,21H2,1-4H3/p+1.

What are the key properties of [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 601.82 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 89297535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).