3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C44H38Cl3N4O7S5+ — CID 91387009

About 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 91387009) has the molecular formula C44H38Cl3N4O7S5+ and a molecular weight of 1001.50 g/mol. Its IUPAC name is 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 91387009
• Molecular Formula: C44H38Cl3N4O7S5+
• Molecular Weight: 1001.50 g/mol
• Exact Mass: 999.04
• IUPAC Name: 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H21ClN2O4S2.C19H16Cl2N2O3S3/c1-27-21-15-19(26)9-11-23(21)33-25(27)16-24-28(12-5-13-34(29,30)31)20-14-18(8-10-22(20)32-24)17-6-3-2-4-7-17;1-22-14-9-12(20)3-5-16(14)27-18(22)11-19-23(7-2-8-29(24,25)26)15-10-13(21)4-6-17(15)28-19/h2-4,6-11,14-16H,5,12-13H2,1H3;3-6,9-11H,2,7-8H2,1H3/p+1
• InChIKey: NDMMEWOMKMXVKO-UHFFFAOYSA-O
• XLogP: 10.40
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.50
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 91387009) is 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is NDMMEWOMKMXVKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClN2O4S2.C19H16Cl2N2O3S3/c1-27-21-15-19(26)9-11-23(21)33-25(27)16-24-28(12-5-13-34(29,30)31)20-14-18(8-10-22(20)32-24)17-6-3-2-4-7-17;1-22-14-9-12(20)3-5-16(14)27-18(22)11-19-23(7-2-8-29(24,25)26)15-10-13(21)4-6-17(15)28-19/h2-4,6-11,14-16H,5,12-13H2,1H3;3-6,9-11H,2,7-8H2,1H3/p+1.

What are the key properties of 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 1001.50 g/mol, XLogP of 10.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 91387009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).