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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium

C89H88Cl2N8O19S9 — CID 91415713

IUPAC3-[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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.CS(=O)(=O)NS(=O)(=O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21.C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C32H28N2O7S3.C26H24ClN3O8S4.C25H21ClN2O4S2.C6H15N/c35-43(36,37)18-7-16-34-28-21-26(24-10-5-2-6-11-24)13-15-30(28)42-32(34)22-31-33(17-19-44(38,39)40)27-20-25(12-14-29(27)41-31)23-8-3-1-4-9-23;1-40(31,32)28-41(33,34)17-30-22-14-19(18-6-3-2-4-7-18)8-11-24(22)39-26(30)16-25-29(12-5-13-42(35,36)37)21-15-20(27)9-10-23(21)38-25;1-27-21-15-19(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;1-4-7(5-2)6-3/h1-6,8-15,20-22H,7,16-19H2,(H-,35,36,37,38,39,40);2-4,6-11,14-16,28H,5,12-13,17H2,1H3;2-4,6-11,14-16H,5,12-13H2,1H3;4-6H2,1-3H3
InChIKeyNXFOSTACJYEJIO-UHFFFAOYSA-N
MW1933.23 g/mol
LogP13.79
Rot. Bonds29

About 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium

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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium (PubChem CID 91415713) has the molecular formula C89H88Cl2N8O19S9 and a molecular weight of 1933.23 g/mol. Its IUPAC name is 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name3-[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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium
PubChem CID91415713
Molecular FormulaC89H88Cl2N8O19S9
Molecular Weight1933.23 g/mol
Exact Mass1930.30
IUPAC Name3-[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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.CS(=O)(=O)NS(=O)(=O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21.C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C32H28N2O7S3.C26H24ClN3O8S4.C25H21ClN2O4S2.C6H15N/c35-43(36,37)18-7-16-34-28-21-26(24-10-5-2-6-11-24)13-15-30(28)42-32(34)22-31-33(17-19-44(38,39)40)27-20-25(12-14-29(27)41-31)23-8-3-1-4-9-23;1-40(31,32)28-41(33,34)17-30-22-14-19(18-6-3-2-4-7-18)8-11-24(22)39-26(30)16-25-29(12-5-13-42(35,36)37)21-15-20(27)9-10-23(21)38-25;1-27-21-15-19(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;1-4-7(5-2)6-3/h1-6,8-15,20-22H,7,16-19H2,(H-,35,36,37,38,39,40);2-4,6-11,14-16,28H,5,12-13,17H2,1H3;2-4,6-11,14-16H,5,12-13H2,1H3;4-6H2,1-3H3
InChIKeyNXFOSTACJYEJIO-UHFFFAOYSA-N
XLogP13.79
TPSA362.60 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.23
LogP ≤ 513.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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'}

Analyze 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium?
The IUPAC name of 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium (CID 91415713) is 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium.
What is the SMILES notation for 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium?
The canonical SMILES for 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium is CC[NH+](CC)CC.CS(=O)(=O)NS(=O)(=O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21.C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium?
The InChIKey is NXFOSTACJYEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O7S3.C26H24ClN3O8S4.C25H21ClN2O4S2.C6H15N/c35-43(36,37)18-7-16-34-28-21-26(24-10-5-2-6-11-24)13-15-30(28)42-32(34)22-31-33(17-19-44(38,39)40)27-20-25(12-14-29(27)41-31)23-8-3-1-4-9-23;1-40(31,32)28-41(33,34)17-30-22-14-19(18-6-3-2-4-7-18)8-11-24(22)39-26(30)16-25-29(12-5-13-42(35,36)37)21-15-20(27)9-10-23(21)38-25;1-27-21-15-19(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;1-4-7(5-2)6-3/h1-6,8-15,20-22H,7,16-19H2,(H-,35,36,37,38,39,40);2-4,6-11,14-16,28H,5,12-13,17H2,1H3;2-4,6-11,14-16H,5,12-13H2,1H3;4-6H2,1-3H3.
What are the key properties of 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium?
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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium has a molecular weight of 1933.23 g/mol, XLogP of 13.79, 29 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[3-(methylsulfonylsulfamoylmethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[5-phenyl-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;triethylazanium is sourced from PubChem (CID 91415713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).