4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

C57H55Cl2N5O9S7 — CID 54364893

About 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (PubChem CID 54364893) has the molecular formula C57H55Cl2N5O9S7 and a molecular weight of 1249.47 g/mol. Its IUPAC name is 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• PubChem CID: 54364893
• Molecular Formula: C57H55Cl2N5O9S7
• Molecular Weight: 1249.47 g/mol
• Exact Mass: 1247.14
• IUPAC Name: 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• SMILES: CCC(=C/c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O)/C=C1/Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H28N2O3S3.C26H27Cl2N3O6S4/c1-3-21(19-28-32(2)30-24-11-6-4-9-22(24)13-15-26(30)37-28)20-29-33(17-8-18-39(34,35)36)31-25-12-7-5-10-23(25)14-16-27(31)38-29;1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26/h4-7,9-16,19-20H,3,8,17-18H2,1-2H3;6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37)
• InChIKey: IAQUPIPJXOXLIX-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 191.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.47
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The IUPAC name of 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (CID 54364893) is 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is CCC(=C/c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O)/C=C1/Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The InChIKey is IAQUPIPJXOXLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S3.C26H27Cl2N3O6S4/c1-3-21(19-28-32(2)30-24-11-6-4-9-22(24)13-15-26(30)37-28)20-29-33(17-8-18-39(34,35)36)31-25-12-7-5-10-23(25)14-16-27(31)38-29;1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26/h4-7,9-16,19-20H,3,8,17-18H2,1-2H3;6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37).

What are the key properties of 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate has a molecular weight of 1249.47 g/mol, XLogP of 12.36, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-chloro-2-[(2Z)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 54364893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).