3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C29H32N2O7S5 — CID 4291064

About 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4291064) has the molecular formula C29H32N2O7S5 and a molecular weight of 680.92 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 4291064
• Molecular Formula: C29H32N2O7S5
• Molecular Weight: 680.92 g/mol
• Exact Mass: 680.08
• IUPAC Name: 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C29H32N2O7S5/c1-4-20(16-26-30(10-5-13-42(32,33)34)22-15-19(2)7-8-24(22)40-26)17-27-31(11-6-14-43(35,36)37)28-25(41-27)18-23(38-3)21-9-12-39-29(21)28/h7-9,12,15-18H,4-6,10-11,13-14H2,1-3H3,(H-,32,33,34,35,36,37)
• InChIKey: XGADRHYGJJYSPG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 4291064) is 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is XGADRHYGJJYSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7S5/c1-4-20(16-26-30(10-5-13-42(32,33)34)22-15-19(2)7-8-24(22)40-26)17-27-31(11-6-14-43(35,36)37)28-25(41-27)18-23(38-3)21-9-12-39-29(21)28/h7-9,12,15-18H,4-6,10-11,13-14H2,1-3H3,(H-,32,33,34,35,36,37).

What are the key properties of 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 680.92 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4291064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).