3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C110H101Cl2N8O13S9+ — CID 54167632

About 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 54167632) has the molecular formula C110H101Cl2N8O13S9+ and a molecular weight of 2102.57 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 54167632
• Molecular Formula: C110H101Cl2N8O13S9+
• Molecular Weight: 2102.57 g/mol
• Exact Mass: 2099.43
• IUPAC Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.C[n+]1c(C=C2Sc3ccc4ccccc4c3N2CCCS(=O)(=O)[O-])sc2ccc3ccccc3c21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
• InChI: InChI=1S/C35H32N2O5S.C28H31N2S2.C27H22N2O3S3.C20H16Cl2N2O5S3/c1-3-25(21-34-36(2)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26)22-35-37(19-10-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;1-28-24(33-22-13-11-18-7-2-4-9-20(18)26(22)28)17-25-29(15-6-16-35(30,31)32)27-21-10-5-3-8-19(21)12-14-23(27)34-25;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,7-14,17H,6,15-16H2,1H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1
• InChIKey: YXMMMNYAWIXLBS-UHFFFAOYSA-N
• XLogP: 25.18
• TPSA: 259.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.57
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 54167632) is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.C[n+]1c(C=C2Sc3ccc4ccccc4c3N2CCCS(=O)(=O)[O-])sc2ccc3ccccc3c21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.

What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is YXMMMNYAWIXLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5S.C28H31N2S2.C27H22N2O3S3.C20H16Cl2N2O5S3/c1-3-25(21-34-36(2)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26)22-35-37(19-10-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;1-28-24(33-22-13-11-18-7-2-4-9-20(18)26(22)28)17-25-29(15-6-16-35(30,31)32)27-21-10-5-3-8-19(21)12-14-23(27)34-25;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,7-14,17H,6,15-16H2,1H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;;.

What are the key properties of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 2102.57 g/mol, XLogP of 25.18, 25 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 54167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).