3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C30H30N3O8S3+ — CID 59392270

About 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 59392270) has the molecular formula C30H30N3O8S3+ and a molecular weight of 656.78 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59392270
• Molecular Formula: C30H30N3O8S3+
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.12
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccccc2[n+]1CC(=O)NS(=O)(=O)O
• InChI: InChI=1S/C30H29N3O8S3/c1-2-21(18-30-33(20-28(34)31-44(38,39)40)24-11-6-7-12-27(24)42-30)17-29-32(15-8-16-43(35,36)37)25-19-23(13-14-26(25)41-29)22-9-4-3-5-10-22/h3-7,9-14,17-19H,2,8,15-16,20H2,1H3,(H2-,31,34,35,36,37,38,39,40)/p+1
• InChIKey: DORGTZUDXWHUFK-UHFFFAOYSA-O
• XLogP: 4.59
• TPSA: 154.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 59392270) is 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccccc2[n+]1CC(=O)NS(=O)(=O)O.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is DORGTZUDXWHUFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N3O8S3/c1-2-21(18-30-33(20-28(34)31-44(38,39)40)24-11-6-7-12-27(24)42-30)17-29-32(15-8-16-43(35,36)37)25-19-23(13-14-26(25)41-29)22-9-4-3-5-10-22/h3-7,9-14,17-19H,2,8,15-16,20H2,1H3,(H2-,31,34,35,36,37,38,39,40)/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 656.78 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).