3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C23H27N2O8S4+ — CID 59910809

About 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 59910809) has the molecular formula C23H27N2O8S4+ and a molecular weight of 587.74 g/mol. Its IUPAC name is 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 59910809
• Molecular Formula: C23H27N2O8S4+
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.06
• IUPAC Name: 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: COc1ccc2c(c1)N(CCCOS(=O)O)C(=Cc1sc3ccc(OC)cc3[n+]1CCCS(=O)(=O)O)S2
• InChI: InChI=1S/C23H26N2O8S4/c1-31-16-5-7-20-18(13-16)24(9-3-11-33-36(26)27)22(34-20)15-23-25(10-4-12-37(28,29)30)19-14-17(32-2)6-8-21(19)35-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30)/p+1
• InChIKey: LGZJWWBKJOYQAX-UHFFFAOYSA-O
• XLogP: 3.94
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 59910809) is 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is COc1ccc2c(c1)N(CCCOS(=O)O)C(=Cc1sc3ccc(OC)cc3[n+]1CCCS(=O)(=O)O)S2.

What is the InChIKey of 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is LGZJWWBKJOYQAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O8S4/c1-31-16-5-7-20-18(13-16)24(9-3-11-33-36(26)27)22(34-20)15-23-25(10-4-12-37(28,29)30)19-14-17(32-2)6-8-21(19)35-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30)/p+1.

What are the key properties of 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 587.74 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59910809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).