3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C33H29N2O7S4+ — CID 20680229

About 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 20680229) has the molecular formula C33H29N2O7S4+ and a molecular weight of 693.87 g/mol. Its IUPAC name is 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 20680229
• Molecular Formula: C33H29N2O7S4+
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.09
• IUPAC Name: 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3csc4ccccc34)cc21
• InChI: InChI=1S/C33H28N2O7S4/c36-45(37,38)17-5-15-34-27-19-23(26-21-43-29-10-4-3-9-25(26)29)11-13-28(27)42-31(34)20-32-35(16-6-18-46(39,40)41)33-24-8-2-1-7-22(24)12-14-30(33)44-32/h1-4,7-14,19-21H,5-6,15-18H2,(H-,36,37,38,39,40,41)/p+1
• InChIKey: UHMHFJNBVVXLLQ-UHFFFAOYSA-O
• XLogP: 6.98
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 20680229) is 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3csc4ccccc34)cc21.

What is the InChIKey of 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is UHMHFJNBVVXLLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28N2O7S4/c36-45(37,38)17-5-15-34-27-19-23(26-21-43-29-10-4-3-9-25(26)29)11-13-28(27)42-31(34)20-32-35(16-6-18-46(39,40)41)33-24-8-2-1-7-22(24)12-14-30(33)44-32/h1-4,7-14,19-21H,5-6,15-18H2,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 693.87 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-(1-benzothiophen-3-yl)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20680229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).