(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride

C126H109Cl6F7N18O8S16 — CID 157459248

IUPAC(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride
SMILESCCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1ccncc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(C(F)(F)F)c1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C(F)(F)F.COC(=O)Cn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1ccncc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C25H20ClF3N3OS3.C20H16FN3O3S2.C20H19N3OS2.C19H20N3OS3.C17H14ClN3OS3.3ClH/c1-3-32-21(36-22(23(32)33)24-30(2)18-8-7-17(26)12-19(18)35-24)13-20-31(9-10-34-20)14-15-5-4-6-16(11-15)25(27,28)29;1-3-32-21(36-22(23(32)33)24-30(2)18-9-8-16(26)12-19(18)35-24)13-20-31(10-11-34-20)14-15-6-4-5-7-17(15)25(27,28)29;1-23-14-5-3-4-13(21)17(14)29-20(23)18-19(26)24(11-16(25)27-2)15(28-18)10-12-6-8-22-9-7-12;1-4-23-17(12-14-7-9-21-10-8-14)26-18(19(23)24)20-22(3)15-6-5-13(2)11-16(15)25-20;1-5-22-16(11-15-20(3)8-9-24-15)26-17(18(22)23)19-21(4)13-7-6-12(2)10-14(13)25-19;1-3-21-14(9-13-19-6-7-23-13)25-15(16(21)22)17-20(2)11-5-4-10(18)8-12(11)24-17;;;/h2*4-13H,3,14H2,1-2H3;3-10H,11H2,1-2H3;5-12H,4H2,1-3H3;6-11H,5H2,1-4H3;4-9H,3H2,1-2H3;3*1H/q2*+1;;;+1;;;;/p-3/b2*24-22+;15-10-,20-18+;17-12-,20-18+;19-17+;14-9-,17-15+;;;
InChIKeyWHAYRYXWGUCNPE-NIMUBSROSA-K
MW2862.15 g/mol
LogP11.24
Rot. Bonds17

About (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride (PubChem CID 157459248) has the molecular formula C126H109Cl6F7N18O8S16 and a molecular weight of 2862.15 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride.

Molecular Properties

Compound Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride
PubChem CID157459248
Molecular FormulaC126H109Cl6F7N18O8S16
Molecular Weight2862.15 g/mol
Exact Mass2856.22
IUPAC Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride
SMILESCCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1ccncc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(C(F)(F)F)c1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C(F)(F)F.COC(=O)Cn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1ccncc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C25H20ClF3N3OS3.C20H16FN3O3S2.C20H19N3OS2.C19H20N3OS3.C17H14ClN3OS3.3ClH/c1-3-32-21(36-22(23(32)33)24-30(2)18-8-7-17(26)12-19(18)35-24)13-20-31(9-10-34-20)14-15-5-4-6-16(11-15)25(27,28)29;1-3-32-21(36-22(23(32)33)24-30(2)18-9-8-16(26)12-19(18)35-24)13-20-31(10-11-34-20)14-15-6-4-5-7-17(15)25(27,28)29;1-23-14-5-3-4-13(21)17(14)29-20(23)18-19(26)24(11-16(25)27-2)15(28-18)10-12-6-8-22-9-7-12;1-4-23-17(12-14-7-9-21-10-8-14)26-18(19(23)24)20-22(3)15-6-5-13(2)11-16(15)25-20;1-5-22-16(11-15-20(3)8-9-24-15)26-17(18(22)23)19-21(4)13-7-6-12(2)10-14(13)25-19;1-3-21-14(9-13-19-6-7-23-13)25-15(16(21)22)17-20(2)11-5-4-10(18)8-12(11)24-17;;;/h2*4-13H,3,14H2,1-2H3;3-10H,11H2,1-2H3;5-12H,4H2,1-3H3;6-11H,5H2,1-4H3;4-9H,3H2,1-2H3;3*1H/q2*+1;;;+1;;;;/p-3/b2*24-22+;15-10-,20-18+;17-12-,20-18+;19-17+;14-9-,17-15+;;;
InChIKeyWHAYRYXWGUCNPE-NIMUBSROSA-K
XLogP11.24
TPSA228.05 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds17
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002862.15
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride 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)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?
The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride (CID 157459248) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride.
What is the SMILES notation for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?
The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride is CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1ccncc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(C(F)(F)F)c1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C(F)(F)F.COC(=O)Cn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1ccncc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?
The InChIKey is WHAYRYXWGUCNPE-NIMUBSROSA-K. The full InChI is InChI=1S/2C25H20ClF3N3OS3.C20H16FN3O3S2.C20H19N3OS2.C19H20N3OS3.C17H14ClN3OS3.3ClH/c1-3-32-21(36-22(23(32)33)24-30(2)18-8-7-17(26)12-19(18)35-24)13-20-31(9-10-34-20)14-15-5-4-6-16(11-15)25(27,28)29;1-3-32-21(36-22(23(32)33)24-30(2)18-9-8-16(26)12-19(18)35-24)13-20-31(10-11-34-20)14-15-6-4-5-7-17(15)25(27,28)29;1-23-14-5-3-4-13(21)17(14)29-20(23)18-19(26)24(11-16(25)27-2)15(28-18)10-12-6-8-22-9-7-12;1-4-23-17(12-14-7-9-21-10-8-14)26-18(19(23)24)20-22(3)15-6-5-13(2)11-16(15)25-20;1-5-22-16(11-15-20(3)8-9-24-15)26-17(18(22)23)19-21(4)13-7-6-12(2)10-14(13)25-19;1-3-21-14(9-13-19-6-7-23-13)25-15(16(21)22)17-20(2)11-5-4-10(18)8-12(11)24-17;;;/h2*4-13H,3,14H2,1-2H3;3-10H,11H2,1-2H3;5-12H,4H2,1-3H3;6-11H,5H2,1-4H3;4-9H,3H2,1-2H3;3*1H/q2*+1;;;+1;;;;/p-3/b2*24-22+;15-10-,20-18+;17-12-,20-18+;19-17+;14-9-,17-15+;;;.
What are the key properties of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride has a molecular weight of 2862.15 g/mol, XLogP of 11.24, 17 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride is sourced from PubChem (CID 157459248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).