(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate

C36H40N4O10S4 — CID 59889871

IUPAC(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/c2sc3ccccc3[n+]2C/C([O-])=N/S(C)(=O)=O)=C/C(=C\CC2Sc3ccccc3N2CC(=O)NS(C)(=O)=O)C1
InChIInChI=1S/C36H40N4O10S4/c1-5-49-34(43)36(35(44)50-6-2)20-24(15-17-32-39(22-30(41)37-53(3,45)46)26-11-7-9-13-28(26)51-32)19-25(21-36)16-18-33-40(23-31(42)38-54(4,47)48)27-12-8-10-14-29(27)52-33/h7-17,19,33H,5-6,18,20-23H2,1-4H3,(H-,37,38,41,42)/b17-15+,25-16+
InChIKeyDTFKYHOTGOFELK-ZKSVZRDSSA-N
MW817.00 g/mol
LogP3.08
Rot. Bonds14

About (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate

(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate (PubChem CID 59889871) has the molecular formula C36H40N4O10S4 and a molecular weight of 817.00 g/mol. Its IUPAC name is (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate.

Molecular Properties

Compound Name(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate
PubChem CID59889871
Molecular FormulaC36H40N4O10S4
Molecular Weight817.00 g/mol
Exact Mass816.16
IUPAC Name(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/c2sc3ccccc3[n+]2C/C([O-])=N/S(C)(=O)=O)=C/C(=C\CC2Sc3ccccc3N2CC(=O)NS(C)(=O)=O)C1
InChIInChI=1S/C36H40N4O10S4/c1-5-49-34(43)36(35(44)50-6-2)20-24(15-17-32-39(22-30(41)37-53(3,45)46)26-11-7-9-13-28(26)51-32)19-25(21-36)16-18-33-40(23-31(42)38-54(4,47)48)27-12-8-10-14-29(27)52-33/h7-17,19,33H,5-6,18,20-23H2,1-4H3,(H-,37,38,41,42)/b17-15+,25-16+
InChIKeyDTFKYHOTGOFELK-ZKSVZRDSSA-N
XLogP3.08
TPSA192.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate with MolForge

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Related Compounds

diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate
CID 54154648
2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid
CID 123196988
(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate
CID 59538896
ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate
CID 23526006
ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate
CID 134266852
N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
CID 171128532
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate
CID 54375597
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
CID 75627980
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 11973170
3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
CID 87910445
2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 6911981

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate?
The IUPAC name of (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate (CID 59889871) is (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate.
What is the SMILES notation for (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate?
The canonical SMILES for (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate is CCOC(=O)C1(C(=O)OCC)CC(/C=C/c2sc3ccccc3[n+]2C/C([O-])=N/S(C)(=O)=O)=C/C(=C\CC2Sc3ccccc3N2CC(=O)NS(C)(=O)=O)C1.
What is the InChIKey of (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate?
The InChIKey is DTFKYHOTGOFELK-ZKSVZRDSSA-N. The full InChI is InChI=1S/C36H40N4O10S4/c1-5-49-34(43)36(35(44)50-6-2)20-24(15-17-32-39(22-30(41)37-53(3,45)46)26-11-7-9-13-28(26)51-32)19-25(21-36)16-18-33-40(23-31(42)38-54(4,47)48)27-12-8-10-14-29(27)52-33/h7-17,19,33H,5-6,18,20-23H2,1-4H3,(H-,37,38,41,42)/b17-15+,25-16+.
What are the key properties of (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate?
(1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate has a molecular weight of 817.00 g/mol, XLogP of 3.08, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[2-[(E)-2-[(3Z)-5,5-bis(ethoxycarbonyl)-3-[2-[3-[2-(methanesulfonamido)-2-oxoethyl]-2H-1,3-benzothiazol-2-yl]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-methylsulfonylethanimidate is sourced from PubChem (CID 59889871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).