2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid

C44H41N8O22S10+ — CID 173493346

About 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid

2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid (PubChem CID 173493346) has the molecular formula C44H41N8O22S10+ and a molecular weight of 1354.52 g/mol. Its IUPAC name is 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid
• PubChem CID: 173493346
• Molecular Formula: C44H41N8O22S10+
• Molecular Weight: 1354.52 g/mol
• Exact Mass: 1352.95
• IUPAC Name: 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid
• SMILES: NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2ccc(C(C=Cc3sc4c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc4[n+]3CCCS(=O)(=O)O)=CC=C3Sc4c(ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)N3CCCS(=O)(=O)O)nc2)s1
• InChI: InChI=1S/C44H40N8O22S10/c45-80(61,62)44-50-49-43(77-44)48-37(53)13-14-46-42(54)25-3-8-32(47-23-25)24(4-11-38-51(15-1-17-78(55,56)57)33-9-6-28-30(40(33)75-38)19-26(81(63,64)65)21-35(28)83(69,70)71)5-12-39-52(16-2-18-79(58,59)60)34-10-7-29-31(41(34)76-39)20-27(82(66,67)68)22-36(29)84(72,73)74/h3-12,19-23H,1-2,13-18H2,(H9-,45,46,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1
• InChIKey: IFMCDFRBMSAMBW-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 490.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid?

The IUPAC name of 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid (CID 173493346) is 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid?

The canonical SMILES for 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid is NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2ccc(C(C=Cc3sc4c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc4[n+]3CCCS(=O)(=O)O)=CC=C3Sc4c(ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)N3CCCS(=O)(=O)O)nc2)s1.

What is the InChIKey of 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid?

The InChIKey is IFMCDFRBMSAMBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H40N8O22S10/c45-80(61,62)44-50-49-43(77-44)48-37(53)13-14-46-42(54)25-3-8-32(47-23-25)24(4-11-38-51(15-1-17-78(55,56)57)33-9-6-28-30(40(33)75-38)19-26(81(63,64)65)21-35(28)83(69,70)71)5-12-39-52(16-2-18-79(58,59)60)34-10-7-29-31(41(34)76-39)20-27(82(66,67)68)22-36(29)84(72,73)74/h3-12,19-23H,1-2,13-18H2,(H9-,45,46,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1.

What are the key properties of 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid?

2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid has a molecular weight of 1354.52 g/mol, XLogP of 3.24, 22 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6,8-disulfo-3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-[5-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3-(3-sulfopropyl)benzo[g][1,3]benzothiazole-6,8-disulfonic acid is sourced from PubChem (CID 173493346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).