2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene

C113H114Cl2N12O24S5-2 — CID 54478942

About 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene

2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene (PubChem CID 54478942) has the molecular formula C113H114Cl2N12O24S5-2 and a molecular weight of 2255.46 g/mol. Its IUPAC name is 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene.

Molecular Properties

• Compound Name: 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene
• PubChem CID: 54478942
• Molecular Formula: C113H114Cl2N12O24S5-2
• Molecular Weight: 2255.46 g/mol
• Exact Mass: 2252.61
• IUPAC Name: 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene
• SMILES: C=C.C=C.CCC(=Cc1oc2ccccc2[n+]1CS(=O)(=O)[O-])C=C1Oc2cc(OC)c(OC)cc2N1CC(=O)NCCc1ccc2c(c1)c(C(O)C(=O)[O-])cn2C.CCN(CCC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CC)sc2ccc(Cl)cc21)c1ccc(CC(=O)[O-])cc1.COc1cc2sc(C=C(C)C=C3Oc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)[O-])[n+](CNC(=O)CCN(c3ccc(C=O)cc3)C(C)C(=O)[O-])c2cc1OC
• InChI: InChI=1S/C41H40N4O10S2.C37H38N4O11S.C31H30Cl2N4O3S2.2C2H4/c1-26(18-39-45(25-57(50,51)52)32-20-30(12-15-34(32)55-39)29-8-6-5-7-9-29)19-40-44(33-21-35(53-3)36(54-4)22-37(33)56-40)24-42-38(47)16-17-43(27(2)41(48)49)31-13-10-28(23-46)11-14-31;1-5-22(16-35-41(21-53(46,47)48)27-8-6-7-9-29(27)51-35)15-34-40(28-17-31(49-3)32(50-4)18-30(28)52-34)20-33(42)38-13-12-23-10-11-26-24(14-23)25(19-39(26)2)36(43)37(44)45;1-3-35(23-9-5-20(6-10-23)15-31(39)40)14-13-28(38)34-19-37-25-17-22(33)8-12-27(25)42-30(37)18-29-36(4-2)24-16-21(32)7-11-26(24)41-29;2*1-2/h5-15,18-23,27H,16-17,24-25H2,1-4H3,(H2-,42,47,48,49,50,51,52);6-11,14-19,36,43H,5,12-13,20-21H2,1-4H3,(H2-,38,42,44,45,46,47,48);5-12,16-18H,3-4,13-15,19H2,1-2H3,(H-,34,38,39,40);2*1-2H2/p-2
• InChIKey: YYSOXJFXUALSIO-UHFFFAOYSA-L
• XLogP: 14.16
• TPSA: 460.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.46
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene?

The IUPAC name of 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene (CID 54478942) is 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene.

What is the SMILES notation for 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene?

The canonical SMILES for 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene is C=C.C=C.CCC(=Cc1oc2ccccc2[n+]1CS(=O)(=O)[O-])C=C1Oc2cc(OC)c(OC)cc2N1CC(=O)NCCc1ccc2c(c1)c(C(O)C(=O)[O-])cn2C.CCN(CCC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CC)sc2ccc(Cl)cc21)c1ccc(CC(=O)[O-])cc1.COc1cc2sc(C=C(C)C=C3Oc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)[O-])[n+](CNC(=O)CCN(c3ccc(C=O)cc3)C(C)C(=O)[O-])c2cc1OC.

What is the InChIKey of 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene?

The InChIKey is YYSOXJFXUALSIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H40N4O10S2.C37H38N4O11S.C31H30Cl2N4O3S2.2C2H4/c1-26(18-39-45(25-57(50,51)52)32-20-30(12-15-34(32)55-39)29-8-6-5-7-9-29)19-40-44(33-21-35(53-3)36(54-4)22-37(33)56-40)24-42-38(47)16-17-43(27(2)41(48)49)31-13-10-28(23-46)11-14-31;1-5-22(16-35-41(21-53(46,47)48)27-8-6-7-9-29(27)51-35)15-34-40(28-17-31(49-3)32(50-4)18-30(28)52-34)20-33(42)38-13-12-23-10-11-26-24(14-23)25(19-39(26)2)36(43)37(44)45;1-3-35(23-9-5-20(6-10-23)15-31(39)40)14-13-28(38)34-19-37-25-17-22(33)8-12-27(25)42-30(37)18-29-36(4-2)24-16-21(32)7-11-26(24)41-29;2*1-2/h5-15,18-23,27H,16-17,24-25H2,1-4H3,(H2-,42,47,48,49,50,51,52);6-11,14-19,36,43H,5,12-13,20-21H2,1-4H3,(H2-,38,42,44,45,46,47,48);5-12,16-18H,3-4,13-15,19H2,1-2H3,(H-,34,38,39,40);2*1-2H2/p-2.

What are the key properties of 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene?

2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene has a molecular weight of 2255.46 g/mol, XLogP of 14.16, 41 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-ethylamino]phenyl]acetate;2-(N-[3-[[5,6-dimethoxy-2-[2-methyl-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]-4-formylanilino)propanoate;2-[5-[2-[[2-[5,6-dimethoxy-2-[2-[[3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetyl]amino]ethyl]-1-methylindol-3-yl]-2-hydroxyacetate;ethene is sourced from PubChem (CID 54478942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).