4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C30H32Cl2N3O7S5+ — CID 54393316

About 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 54393316) has the molecular formula C30H32Cl2N3O7S5+ and a molecular weight of 777.84 g/mol. Its IUPAC name is 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 54393316
• Molecular Formula: C30H32Cl2N3O7S5+
• Molecular Weight: 777.84 g/mol
• Exact Mass: 776.02
• IUPAC Name: 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: CCn1c(=Cc2sc3cc(Cl)c(Cl)cc3[n+]2CCCCS(=O)(=O)O)sc(=CC=C2Sc3ccccc3N2CCCCS(=O)(=O)O)c1=O
• InChI: InChI=1S/C30H31Cl2N3O7S5/c1-2-33-28(19-29-35(14-6-8-16-47(40,41)42)23-17-20(31)21(32)18-26(23)45-29)44-25(30(33)36)11-12-27-34(13-5-7-15-46(37,38)39)22-9-3-4-10-24(22)43-27/h3-4,9-12,17-19H,2,5-8,13-16H2,1H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: BUFXEROLBASEOF-UHFFFAOYSA-O
• XLogP: 5.14
• TPSA: 137.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.84
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 54393316) is 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCn1c(=Cc2sc3cc(Cl)c(Cl)cc3[n+]2CCCCS(=O)(=O)O)sc(=CC=C2Sc3ccccc3N2CCCCS(=O)(=O)O)c1=O.

What is the InChIKey of 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is BUFXEROLBASEOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31Cl2N3O7S5/c1-2-33-28(19-29-35(14-6-8-16-47(40,41)42)23-17-20(31)21(32)18-26(23)45-29)44-25(30(33)36)11-12-27-34(13-5-7-15-46(37,38)39)22-9-3-4-10-24(22)43-27/h3-4,9-12,17-19H,2,5-8,13-16H2,1H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 777.84 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54393316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).