(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride

C150H128Cl9F7N20O8S18 — CID 158567368

IUPAC(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride
SMILESCCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H21ClF2N3O2S3.C25H20ClN4OS3.C25H23ClN3OS3.C25H21F3N3O2S3.C25H20FN4OS3.C25H23FN3OS3.6ClH/c1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;;;;;;/h4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;6*1H/q6*+1;;;;;;/p-6/b24-22+;2*25-23+;24-22+;2*25-23+;;;;;;
InChIKeyVUIDPCZTRZFONM-RPHVWAHISA-H
MW3368.07 g/mol
LogP6.75
Rot. Bonds28

About (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride (PubChem CID 158567368) has the molecular formula C150H128Cl9F7N20O8S18 and a molecular weight of 3368.07 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride.

Molecular Properties

Compound Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride
PubChem CID158567368
Molecular FormulaC150H128Cl9F7N20O8S18
Molecular Weight3368.07 g/mol
Exact Mass3360.23
IUPAC Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride
SMILESCCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H21ClF2N3O2S3.C25H20ClN4OS3.C25H23ClN3OS3.C25H21F3N3O2S3.C25H20FN4OS3.C25H23FN3OS3.6ClH/c1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;;;;;;/h4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;6*1H/q6*+1;;;;;;/p-6/b24-22+;2*25-23+;24-22+;2*25-23+;;;;;;
InChIKeyVUIDPCZTRZFONM-RPHVWAHISA-H
XLogP6.75
TPSA240.76 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003368.07
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride?
The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride (CID 158567368) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride.
What is the SMILES notation for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride?
The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride is CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)F.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride?
The InChIKey is VUIDPCZTRZFONM-RPHVWAHISA-H. The full InChI is InChI=1S/C25H21ClF2N3O2S3.C25H20ClN4OS3.C25H23ClN3OS3.C25H21F3N3O2S3.C25H20FN4OS3.C25H23FN3OS3.6ClH/c1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;1-3-31-21(36-22(23(31)32)24-29(2)17-9-8-16(26)12-19(17)35-24)13-20-30(10-11-34-20)14-15-6-4-5-7-18(15)33-25(27)28;1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25;1-4-29-22(14-21-28(11-12-31-21)15-17-8-6-5-7-16(17)2)33-23(24(29)30)25-27(3)19-10-9-18(26)13-20(19)32-25;;;;;;/h4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;4-13,25H,3,14H2,1-2H3;4-13H,3,15H2,1-2H3;5-14H,4,15H2,1-3H3;6*1H/q6*+1;;;;;;/p-6/b24-22+;2*25-23+;24-22+;2*25-23+;;;;;;.
What are the key properties of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride?
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride has a molecular weight of 3368.07 g/mol, XLogP of 6.75, 28 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;(2Z,5E)-2-[[3-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-methylphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;2-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile;hexachloride is sourced from PubChem (CID 158567368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).