N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C29H37N3O4S4 — CID 163355528

About N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 163355528) has the molecular formula C29H37N3O4S4 and a molecular weight of 619.90 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 163355528
• Molecular Formula: C29H37N3O4S4
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.17
• IUPAC Name: N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCN(CC)CC.CCN1C(=O)/C(=C/C=C2/Sc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)SC1=S
• InChI: InChI=1S/C23H22N2O4S4.C6H15N/c1-2-24-22(26)20(32-23(24)30)11-12-21-25(13-6-14-33(27,28)29)18-15-17(9-10-19(18)31-21)16-7-4-3-5-8-16;1-4-7(5-2)6-3/h3-5,7-12,15H,2,6,13-14H2,1H3,(H,27,28,29);4-6H2,1-3H3/b20-11-,21-12+
• InChIKey: NAPBGCGHVNWYGA-FBESNCCKSA-N
• XLogP: 6.50
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 163355528) is N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCN(CC)CC.CCN1C(=O)/C(=C/C=C2/Sc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)SC1=S.

What is the InChIKey of N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is NAPBGCGHVNWYGA-FBESNCCKSA-N. The full InChI is InChI=1S/C23H22N2O4S4.C6H15N/c1-2-24-22(26)20(32-23(24)30)11-12-21-25(13-6-14-33(27,28)29)18-15-17(9-10-19(18)31-21)16-7-4-3-5-8-16;1-4-7(5-2)6-3/h3-5,7-12,15H,2,6,13-14H2,1H3,(H,27,28,29);4-6H2,1-3H3/b20-11-,21-12+;.

What are the key properties of N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 619.90 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 163355528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).