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-sulfonic acid

C20H21ClN3O8S4+ — CID 58635135

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-sulfonic acid

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-sulfonic acid (PubChem CID 58635135) has the molecular formula C20H21ClN3O8S4+ and a molecular weight of 595.12 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-sulfonic acid.

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-sulfonic acid
• PubChem CID: 58635135
• Molecular Formula: C20H21ClN3O8S4+
• Molecular Weight: 595.12 g/mol
• Exact Mass: 593.99
• 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-sulfonic acid
• 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)/p+1
• InChIKey: PGOKKEPXFAAHJM-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 158.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-sulfonic acid?

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-sulfonic acid (CID 58635135) 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-sulfonic acid.

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-sulfonic acid?

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-sulfonic acid 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-sulfonic acid?

The InChIKey is PGOKKEPXFAAHJM-UHFFFAOYSA-O. 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)/p+1.

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-sulfonic acid?

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-sulfonic acid has a molecular weight of 595.12 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-sulfonic acid is sourced from PubChem (CID 58635135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).