4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid

C31H34ClN2O7S3+ — CID 59038661

About 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid

4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 59038661) has the molecular formula C31H34ClN2O7S3+ and a molecular weight of 678.27 g/mol. Its IUPAC name is 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59038661
• Molecular Formula: C31H34ClN2O7S3+
• Molecular Weight: 678.27 g/mol
• Exact Mass: 677.12
• IUPAC Name: 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C31H33ClN2O7S3/c1-2-22(18-31-34(14-6-8-16-44(38,39)40)27-21-25(32)11-12-29(27)42-31)17-30-33(13-5-7-15-43(35,36)37)26-19-23-9-3-4-10-24(23)20-28(26)41-30/h3-4,9-12,17-21H,2,5-8,13-16H2,1H3,(H-,35,36,37,38,39,40)/p+1
• InChIKey: GKKNCXWRQBVCDQ-UHFFFAOYSA-O
• XLogP: 6.87
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.27
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid (CID 59038661) is 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is GKKNCXWRQBVCDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClN2O7S3/c1-2-22(18-31-34(14-6-8-16-44(38,39)40)27-21-25(32)11-12-29(27)42-31)17-30-33(13-5-7-15-43(35,36)37)26-19-23-9-3-4-10-24(23)20-28(26)41-30/h3-4,9-12,17-21H,2,5-8,13-16H2,1H3,(H-,35,36,37,38,39,40)/p+1.

What are the key properties of 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid?

4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 678.27 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59038661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).