(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride

C133H121Cl6F3N18O14S15 — CID 158038202

IUPAC(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1CC.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1ccccn1.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1C.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H23ClN3O3S3.C25H21ClN3O3S3.C22H22N3O3S2.C22H24N3OS2.C21H18FN3O3S2.C17H13F2N3OS3.4ClH/c1-28-19-9-8-18(27)14-20(19)35-26(28)24-25(32)30(11-10-23(31)33-2)22(36-24)15-21-29(12-13-34-21)16-17-6-4-3-5-7-17;1-27-18-9-8-17(26)12-19(18)34-25(27)23-24(31)29(15-22(30)32-2)21(35-23)13-20-28(10-11-33-20)14-16-6-4-3-5-7-16;1-14-8-9-16-17(11-14)29-22(24(16)3)20-21(27)25(13-19(26)28-4)18(30-20)12-15-7-5-6-10-23(15)2;1-5-24-12-8-7-9-16(24)14-19-25(6-2)21(26)20(28-19)22-23(4)17-11-10-15(3)13-18(17)27-22;1-24-15-7-6-13(22)11-16(15)29-21(24)19-20(27)25(10-8-18(26)28-2)17(30-19)12-14-5-3-4-9-23-14;1-3-22-12(8-11-20-6-7-24-11)25-15(16(22)23)17-21(2)10-5-4-9(18)13(19)14(10)26-17;;;;/h3-9,12-15H,10-11,16H2,1-2H3;3-13H,14-15H2,1-2H3;5-12H,13H2,1-4H3;7-14H,5-6H2,1-4H3;3-7,9,11-12H,8,10H2,1-2H3;4-8H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b26-24+;25-23+;2*22-20+;17-12-,21-19+;12-8-,17-15+;;;;
InChIKeyISNPONVLKVGATA-YLANDISUSA-J
MW2946.26 g/mol
LogP3.93
Rot. Bonds23

About (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride

(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride (PubChem CID 158038202) has the molecular formula C133H121Cl6F3N18O14S15 and a molecular weight of 2946.26 g/mol. Its IUPAC name is (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride.

Molecular Properties

Compound Name(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride
PubChem CID158038202
Molecular FormulaC133H121Cl6F3N18O14S15
Molecular Weight2946.26 g/mol
Exact Mass2940.32
IUPAC Name(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1CC.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1ccccn1.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1C.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H23ClN3O3S3.C25H21ClN3O3S3.C22H22N3O3S2.C22H24N3OS2.C21H18FN3O3S2.C17H13F2N3OS3.4ClH/c1-28-19-9-8-18(27)14-20(19)35-26(28)24-25(32)30(11-10-23(31)33-2)22(36-24)15-21-29(12-13-34-21)16-17-6-4-3-5-7-17;1-27-18-9-8-17(26)12-19(18)34-25(27)23-24(31)29(15-22(30)32-2)21(35-23)13-20-28(10-11-33-20)14-16-6-4-3-5-7-16;1-14-8-9-16-17(11-14)29-22(24(16)3)20-21(27)25(13-19(26)28-4)18(30-20)12-15-7-5-6-10-23(15)2;1-5-24-12-8-7-9-16(24)14-19-25(6-2)21(26)20(28-19)22-23(4)17-11-10-15(3)13-18(17)27-22;1-24-15-7-6-13(22)11-16(15)29-21(24)19-20(27)25(10-8-18(26)28-2)17(30-19)12-14-5-3-4-9-23-14;1-3-22-12(8-11-20-6-7-24-11)25-15(16(22)23)17-21(2)10-5-4-9(18)13(19)14(10)26-17;;;;/h3-9,12-15H,10-11,16H2,1-2H3;3-13H,14-15H2,1-2H3;5-12H,13H2,1-4H3;7-14H,5-6H2,1-4H3;3-7,9,11-12H,8,10H2,1-2H3;4-8H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b26-24+;25-23+;2*22-20+;17-12-,21-19+;12-8-,17-15+;;;;
InChIKeyISNPONVLKVGATA-YLANDISUSA-J
XLogP3.93
TPSA297.94 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds23
Heavy Atoms189
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002946.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride?
The IUPAC name of (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride (CID 158038202) is (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride.
What is the SMILES notation for (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride?
The canonical SMILES for (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride is CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1nccs1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1CC.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1ccccn1.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1cccc[n+]1C.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride?
The InChIKey is ISNPONVLKVGATA-YLANDISUSA-J. The full InChI is InChI=1S/C26H23ClN3O3S3.C25H21ClN3O3S3.C22H22N3O3S2.C22H24N3OS2.C21H18FN3O3S2.C17H13F2N3OS3.4ClH/c1-28-19-9-8-18(27)14-20(19)35-26(28)24-25(32)30(11-10-23(31)33-2)22(36-24)15-21-29(12-13-34-21)16-17-6-4-3-5-7-17;1-27-18-9-8-17(26)12-19(18)34-25(27)23-24(31)29(15-22(30)32-2)21(35-23)13-20-28(10-11-33-20)14-16-6-4-3-5-7-16;1-14-8-9-16-17(11-14)29-22(24(16)3)20-21(27)25(13-19(26)28-4)18(30-20)12-15-7-5-6-10-23(15)2;1-5-24-12-8-7-9-16(24)14-19-25(6-2)21(26)20(28-19)22-23(4)17-11-10-15(3)13-18(17)27-22;1-24-15-7-6-13(22)11-16(15)29-21(24)19-20(27)25(10-8-18(26)28-2)17(30-19)12-14-5-3-4-9-23-14;1-3-22-12(8-11-20-6-7-24-11)25-15(16(22)23)17-21(2)10-5-4-9(18)13(19)14(10)26-17;;;;/h3-9,12-15H,10-11,16H2,1-2H3;3-13H,14-15H2,1-2H3;5-12H,13H2,1-4H3;7-14H,5-6H2,1-4H3;3-7,9,11-12H,8,10H2,1-2H3;4-8H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b26-24+;25-23+;2*22-20+;17-12-,21-19+;12-8-,17-15+;;;;.
What are the key properties of (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride?
(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride has a molecular weight of 2946.26 g/mol, XLogP of 3.93, 23 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]propanoate;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;methyl 3-[(2Z,5E)-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate;tetrachloride is sourced from PubChem (CID 158038202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).