[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate

C51H60Cl2N6O13S8 — CID 91080214

IUPAC[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate
SMILESC=C.C=C.CCNCC.CCNCC.COc1ccc2c(c1)N(CS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CS(=O)(=O)O)S2.O=S(=O)([O-])C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CS(=O)(=O)O)sc2ccc(Cl)cc21
InChIInChI=1S/C22H18N2O7S4.C17H12Cl2N2O6S4.2C4H11N.2C2H4/c1-31-15-7-9-18-17(10-15)23(12-34(25,26)27)20(32-18)11-21-24(13-35(28,29)30)22-16-5-3-2-4-14(16)6-8-19(22)33-21;18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17;2*1-3-5-4-2;2*1-2/h2-11H,12-13H2,1H3,(H-,25,26,27,28,29,30);1-7H,8-9H2,(H-,22,23,24,25,26,27);2*5H,3-4H2,1-2H3;2*1-2H2
InChIKeyGMTSEQKITMREAA-UHFFFAOYSA-N
MW1292.51 g/mol
LogP10.20
Rot. Bonds15

About [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate

[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate (PubChem CID 91080214) has the molecular formula C51H60Cl2N6O13S8 and a molecular weight of 1292.51 g/mol. Its IUPAC name is [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate.

Molecular Properties

Compound Name[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate
PubChem CID91080214
Molecular FormulaC51H60Cl2N6O13S8
Molecular Weight1292.51 g/mol
Exact Mass1290.14
IUPAC Name[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate
SMILESC=C.C=C.CCNCC.CCNCC.COc1ccc2c(c1)N(CS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CS(=O)(=O)O)S2.O=S(=O)([O-])C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CS(=O)(=O)O)sc2ccc(Cl)cc21
InChIInChI=1S/C22H18N2O7S4.C17H12Cl2N2O6S4.2C4H11N.2C2H4/c1-31-15-7-9-18-17(10-15)23(12-34(25,26)27)20(32-18)11-21-24(13-35(28,29)30)22-16-5-3-2-4-14(16)6-8-19(22)33-21;18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17;2*1-3-5-4-2;2*1-2/h2-11H,12-13H2,1H3,(H-,25,26,27,28,29,30);1-7H,8-9H2,(H-,22,23,24,25,26,27);2*5H,3-4H2,1-2H3;2*1-2H2
InChIKeyGMTSEQKITMREAA-UHFFFAOYSA-N
XLogP10.20
TPSA270.67 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.51
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate?
The IUPAC name of [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate (CID 91080214) is [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate.
What is the SMILES notation for [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate?
The canonical SMILES for [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate is C=C.C=C.CCNCC.CCNCC.COc1ccc2c(c1)N(CS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CS(=O)(=O)O)S2.O=S(=O)([O-])C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CS(=O)(=O)O)sc2ccc(Cl)cc21.
What is the InChIKey of [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate?
The InChIKey is GMTSEQKITMREAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7S4.C17H12Cl2N2O6S4.2C4H11N.2C2H4/c1-31-15-7-9-18-17(10-15)23(12-34(25,26)27)20(32-18)11-21-24(13-35(28,29)30)22-16-5-3-2-4-14(16)6-8-19(22)33-21;18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17;2*1-3-5-4-2;2*1-2/h2-11H,12-13H2,1H3,(H-,25,26,27,28,29,30);1-7H,8-9H2,(H-,22,23,24,25,26,27);2*5H,3-4H2,1-2H3;2*1-2H2.
What are the key properties of [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate?
[5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate has a molecular weight of 1292.51 g/mol, XLogP of 10.20, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;ethene;bis(N-ethylethanamine);[5-methoxy-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate is sourced from PubChem (CID 91080214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).