3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

C126H118Cl3N11O18S7 — CID 54378681

About 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 54378681) has the molecular formula C126H118Cl3N11O18S7 and a molecular weight of 2405.22 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
• PubChem CID: 54378681
• Molecular Formula: C126H118Cl3N11O18S7
• Molecular Weight: 2405.22 g/mol
• Exact Mass: 2401.58
• IUPAC Name: 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
• SMILES: CCC(=C/c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CC.CCC(=Cc1oc2cc3ccccc3cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(Cl)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].Cc1ccc(O)c(-n2n3c4ccccc4n23)c1
• InChI: InChI=1S/C31H28N2O5S.C30H30N2O4S2.C28H25ClN2O5S.C24H24Cl2N2O3S3.C13H11N3O/c1-3-21(15-30-32(2)26-17-22-9-4-6-11-24(22)19-28(26)37-30)16-31-33(13-8-14-39(34,35)36)27-18-23-10-5-7-12-25(23)20-29(27)38-31;1-5-22(18-30-31(4)26-15-20(2)21(3)16-28(26)37-30)17-29-32(13-14-38(33,34)35)25-19-24(11-12-27(25)36-29)23-9-7-6-8-10-23;1-3-19(16-28-31(13-14-37(32,33)34)24-18-22(29)10-12-26(24)36-28)15-27-30(2)23-17-21(9-11-25(23)35-27)20-7-5-4-6-8-20;1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15(14)16/h4-7,9-12,15-20H,3,8,13-14H2,1-2H3;6-12,15-19H,5,13-14H2,1-4H3;4-12,15-18H,3,13-14H2,1-2H3;6-9,12-15H,3-5,10-11H2,1-2H3;2-8,17H,1H3
• InChIKey: UYJMKUCORYIRFK-UHFFFAOYSA-N
• XLogP: 26.91
• TPSA: 345.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.22
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?

The IUPAC name of 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (CID 54378681) is 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?

The canonical SMILES for 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is CCC(=C/c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CC.CCC(=Cc1oc2cc3ccccc3cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(Cl)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].Cc1ccc(O)c(-n2n3c4ccccc4n23)c1.

What is the InChIKey of 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?

The InChIKey is UYJMKUCORYIRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S.C30H30N2O4S2.C28H25ClN2O5S.C24H24Cl2N2O3S3.C13H11N3O/c1-3-21(15-30-32(2)26-17-22-9-4-6-11-24(22)19-28(26)37-30)16-31-33(13-8-14-39(34,35)36)27-18-23-10-5-7-12-25(23)20-29(27)38-31;1-5-22(18-30-31(4)26-15-20(2)21(3)16-28(26)37-30)17-29-32(13-14-38(33,34)35)25-19-24(11-12-27(25)36-29)23-9-7-6-8-10-23;1-3-19(16-28-31(13-14-37(32,33)34)24-18-22(29)10-12-26(24)36-28)15-27-30(2)23-17-21(9-11-25(23)35-27)20-7-5-4-6-8-20;1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15(14)16/h4-7,9-12,15-20H,3,8,13-14H2,1-2H3;6-12,15-19H,5,13-14H2,1-4H3;4-12,15-18H,3,13-14H2,1-2H3;6-9,12-15H,3-5,10-11H2,1-2H3;2-8,17H,1H3.

What are the key properties of 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?

3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 2405.22 g/mol, XLogP of 26.91, 30 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(Z)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;2-[5-chloro-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol;2-[5-phenyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 54378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).