N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

C23H35N3O6S4 — CID 173327760

About N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (PubChem CID 173327760) has the molecular formula C23H35N3O6S4 and a molecular weight of 577.82 g/mol. Its IUPAC name is N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 173327760
• Molecular Formula: C23H35N3O6S4
• Molecular Weight: 577.82 g/mol
• Exact Mass: 577.14
• IUPAC Name: N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• SMILES: CCN(CC)CC.COc1ccc2c(c1)N(CCC(C)S(=O)(=O)O)/C(=C1\SC(=S)N(CCO)C1=O)S2
• InChI: InChI=1S/C17H20N2O6S4.C6H15N/c1-10(29(22,23)24)5-6-18-12-9-11(25-2)3-4-13(12)27-16(18)14-15(21)19(7-8-20)17(26)28-14;1-4-7(5-2)6-3/h3-4,9-10,20H,5-8H2,1-2H3,(H,22,23,24);4-6H2,1-3H3/b16-14+
• InChIKey: AFLSUGVPLKXOJW-BACBYAOASA-N
• XLogP: 3.64
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.82
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (CID 173327760) is N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

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

The canonical SMILES for N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is CCN(CC)CC.COc1ccc2c(c1)N(CCC(C)S(=O)(=O)O)/C(=C1\SC(=S)N(CCO)C1=O)S2.

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

The InChIKey is AFLSUGVPLKXOJW-BACBYAOASA-N. The full InChI is InChI=1S/C17H20N2O6S4.C6H15N/c1-10(29(22,23)24)5-6-18-12-9-11(25-2)3-4-13(12)27-16(18)14-15(21)19(7-8-20)17(26)28-14;1-4-7(5-2)6-3/h3-4,9-10,20H,5-8H2,1-2H3,(H,22,23,24);4-6H2,1-3H3/b16-14+;.

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

N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid has a molecular weight of 577.82 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 173327760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).