4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate

C20H20ClN3O8S4 — CID 58635134

About 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 58635134) has the molecular formula C20H20ClN3O8S4 and a molecular weight of 594.11 g/mol. Its IUPAC name is 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 58635134
• Molecular Formula: C20H20ClN3O8S4
• Molecular Weight: 594.11 g/mol
• Exact Mass: 592.98
• IUPAC Name: 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: CC(=O)NS(=O)(=O)C[n+]1c(C=C2Sc3ccc(O)cc3N2CCCCS(=O)(=O)[O-])sc2oc(Cl)cc21
• InChI: InChI=1S/C20H20ClN3O8S4/c1-12(25)22-35(27,28)11-24-15-9-17(21)32-20(15)34-19(24)10-18-23(6-2-3-7-36(29,30)31)14-8-13(26)4-5-16(14)33-18/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2-,22,25,26,29,30,31)
• InChIKey: PGOKKEPXFAAHJM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 160.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 58635134) is 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate is CC(=O)NS(=O)(=O)C[n+]1c(C=C2Sc3ccc(O)cc3N2CCCCS(=O)(=O)[O-])sc2oc(Cl)cc21.

What is the InChIKey of 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is PGOKKEPXFAAHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O8S4/c1-12(25)22-35(27,28)11-24-15-9-17(21)32-20(15)34-19(24)10-18-23(6-2-3-7-36(29,30)31)14-8-13(26)4-5-16(14)33-18/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2-,22,25,26,29,30,31).

What are the key properties of 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate?

4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 594.11 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(acetylsulfamoylmethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-hydroxy-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58635134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).