3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid

C28H26N4O9S4 — CID 91335816

About 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid

3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 91335816) has the molecular formula C28H26N4O9S4 and a molecular weight of 690.80 g/mol. Its IUPAC name is 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid
• PubChem CID: 91335816
• Molecular Formula: C28H26N4O9S4
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.06
• IUPAC Name: 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid
• SMILES: CCn1c(=NN=c2sc3cc(S(=O)(=O)Oc4ccc(C=CC(=O)O)cc4OC)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C28H26N4O9S4/c1-4-31-20-10-8-18(44(35,36)37)15-24(20)42-27(31)29-30-28-32(5-2)21-11-9-19(16-25(21)43-28)45(38,39)41-22-12-6-17(7-13-26(33)34)14-23(22)40-3/h6-16H,4-5H2,1-3H3,(H,33,34)(H,35,36,37)
• InChIKey: PZDCQHCDUQIZLA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 178.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid (CID 91335816) is 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid is CCn1c(=NN=c2sc3cc(S(=O)(=O)Oc4ccc(C=CC(=O)O)cc4OC)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid?

The InChIKey is PZDCQHCDUQIZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O9S4/c1-4-31-20-10-8-18(44(35,36)37)15-24(20)42-27(31)29-30-28-32(5-2)21-11-9-19(16-25(21)43-28)45(38,39)41-22-12-6-17(7-13-26(33)34)14-23(22)40-3/h6-16H,4-5H2,1-3H3,(H,33,34)(H,35,36,37).

What are the key properties of 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid?

3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 690.80 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 91335816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).