4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C49H42Cl2N4O7S5 — CID 54037317

About 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 54037317) has the molecular formula C49H42Cl2N4O7S5 and a molecular weight of 1030.14 g/mol. Its IUPAC name is 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 54037317
• Molecular Formula: C49H42Cl2N4O7S5
• Molecular Weight: 1030.14 g/mol
• Exact Mass: 1028.10
• IUPAC Name: 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
• InChI: InChI=1S/C29H24N2O4S2.C20H18Cl2N2O3S3/c1-30-24-18-22(20-8-3-2-4-9-20)12-14-25(24)35-27(30)19-28-31(16-7-17-37(32,33)34)29-23-11-6-5-10-21(23)13-15-26(29)36-28;1-23-15-10-13(21)4-6-17(15)28-19(23)12-20-24(8-2-3-9-30(25,26)27)16-11-14(22)5-7-18(16)29-20/h2-6,8-15,18-19H,7,16-17H2,1H3;4-7,10-12H,2-3,8-9H2,1H3
• InChIKey: IVWCPRJSWZITHK-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 137.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.14
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 54037317) is 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is IVWCPRJSWZITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S2.C20H18Cl2N2O3S3/c1-30-24-18-22(20-8-3-2-4-9-20)12-14-25(24)35-27(30)19-28-31(16-7-17-37(32,33)34)29-23-11-6-5-10-21(23)13-15-26(29)36-28;1-23-15-10-13(21)4-6-17(15)28-19(23)12-20-24(8-2-3-9-30(25,26)27)16-11-14(22)5-7-18(16)29-20/h2-6,8-15,18-19H,7,16-17H2,1H3;4-7,10-12H,2-3,8-9H2,1H3.

What are the key properties of 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1030.14 g/mol, XLogP of 11.04, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 54037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).