3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C30H35N2O7S5+ — CID 171669785

About 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 171669785) has the molecular formula C30H35N2O7S5+ and a molecular weight of 695.95 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 171669785
• Molecular Formula: C30H35N2O7S5+
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.10
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=C\c1sc2c(C)c(C)sc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2cc(OC)c3ccccc3c2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C30H34N2O7S5/c1-5-21(17-27-32(13-9-15-44(36,37)38)30-29(42-27)19(2)20(3)40-30)16-26-31(12-8-14-43(33,34)35)28-23-11-7-6-10-22(23)24(39-4)18-25(28)41-26/h6-7,10-11,16-18H,5,8-9,12-15H2,1-4H3,(H-,33,34,35,36,37,38)/p+1
• InChIKey: WWFZMSDIHSIATK-UHFFFAOYSA-O
• XLogP: 6.83
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 171669785) is 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=C\c1sc2c(C)c(C)sc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2cc(OC)c3ccccc3c2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is WWFZMSDIHSIATK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N2O7S5/c1-5-21(17-27-32(13-9-15-44(36,37)38)30-29(42-27)19(2)20(3)40-30)16-26-31(12-8-14-43(33,34)35)28-23-11-7-6-10-22(23)24(39-4)18-25(28)41-26/h6-7,10-11,16-18H,5,8-9,12-15H2,1-4H3,(H-,33,34,35,36,37,38)/p+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 695.95 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxybenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 171669785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).