4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C118H123Cl5N11O22S14+5 — CID 90880159

IUPAC4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O.CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[n+]1ccccc1
InChIInChI=1S/C31H28N2O3S3.C29H28ClN3O7S3.C26H27Cl2N3O6S4.C25H26Cl2N2O6S4.C7H10N/c1-3-21(19-28-32(2)30-24-11-6-4-9-22(24)13-15-26(30)37-28)20-29-33(17-8-18-39(34,35)36)31-25-12-7-5-10-23(25)14-16-27(31)38-29;1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27;1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26;1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;1-2-8-6-4-3-5-7-8/h4-7,9-16,19-20H,3,8,17-18H2,1-2H3;4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39);6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37);5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);3-7H,2H2,1H3/q;;;;+1/p+4
InChIKeyOUKVEMBQRTYBLP-UHFFFAOYSA-R
MW2673.54 g/mol
LogP25.46
Rot. Bonds40

About 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 90880159) has the molecular formula C118H123Cl5N11O22S14+5 and a molecular weight of 2673.54 g/mol. Its IUPAC name is 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
PubChem CID90880159
Molecular FormulaC118H123Cl5N11O22S14+5
Molecular Weight2673.54 g/mol
Exact Mass2668.33
IUPAC Name4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O.CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[n+]1ccccc1
InChIInChI=1S/C31H28N2O3S3.C29H28ClN3O7S3.C26H27Cl2N3O6S4.C25H26Cl2N2O6S4.C7H10N/c1-3-21(19-28-32(2)30-24-11-6-4-9-22(24)13-15-26(30)37-28)20-29-33(17-8-18-39(34,35)36)31-25-12-7-5-10-23(25)14-16-27(31)38-29;1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27;1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26;1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;1-2-8-6-4-3-5-7-8/h4-7,9-16,19-20H,3,8,17-18H2,1-2H3;4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39);6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37);5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);3-7H,2H2,1H3/q;;;;+1/p+4
InChIKeyOUKVEMBQRTYBLP-UHFFFAOYSA-R
XLogP25.46
TPSA443.83 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002673.54
LogP ≤ 525.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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'}

Analyze 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 90880159) is 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O.CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[n+]1ccccc1.
What is the InChIKey of 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The InChIKey is OUKVEMBQRTYBLP-UHFFFAOYSA-R. The full InChI is InChI=1S/C31H28N2O3S3.C29H28ClN3O7S3.C26H27Cl2N3O6S4.C25H26Cl2N2O6S4.C7H10N/c1-3-21(19-28-32(2)30-24-11-6-4-9-22(24)13-15-26(30)37-28)20-29-33(17-8-18-39(34,35)36)31-25-12-7-5-10-23(25)14-16-27(31)38-29;1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27;1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26;1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;1-2-8-6-4-3-5-7-8/h4-7,9-16,19-20H,3,8,17-18H2,1-2H3;4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39);6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37);5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);3-7H,2H2,1H3/q;;;;+1/p+4.
What are the key properties of 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 2673.54 g/mol, XLogP of 25.46, 40 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid;1-ethylpyridin-1-ium;3-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90880159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).