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

C21H31N3O4S4 — CID 3236107

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

N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 3236107) has the molecular formula C21H31N3O4S4 and a molecular weight of 517.76 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 3236107
• Molecular Formula: C21H31N3O4S4
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.12
• IUPAC Name: N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCN(CC)CC.CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
• InChI: InChI=1S/C15H16N2O4S4.C6H15N/c1-2-16-13(18)12(24-15(16)22)14-17(8-5-9-25(19,20)21)10-6-3-4-7-11(10)23-14;1-4-7(5-2)6-3/h3-4,6-7H,2,5,8-9H2,1H3,(H,19,20,21);4-6H2,1-3H3/b14-12-
• InChIKey: ANVKFGXUTOSSME-CTMPBGLUSA-N
• XLogP: 4.27
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	4.27
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-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 3236107) is N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCN(CC)CC.CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S.

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

The InChIKey is ANVKFGXUTOSSME-CTMPBGLUSA-N. The full InChI is InChI=1S/C15H16N2O4S4.C6H15N/c1-2-16-13(18)12(24-15(16)22)14-17(8-5-9-25(19,20)21)10-6-3-4-7-11(10)23-14;1-4-7(5-2)6-3/h3-4,6-7H,2,5,8-9H2,1H3,(H,19,20,21);4-6H2,1-3H3/b14-12-;.

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

N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 517.76 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3236107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).