(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride

C137H123Br2Cl8FN18O6S17 — CID 160586628

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1ccccn1.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H28N3OS3.C24H20Cl2N3OS3.C24H20ClFN3OS3.C22H18BrClN3OS4.C21H21N3OS2.C19H16BrN3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)25)33-22(23(29)30)24-27(2)18-9-8-16(26)12-19(18)32-24;1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;1-3-23-16(11-13-6-4-5-9-21-13)26-17(18(23)24)19-22(2)14-8-7-12(20)10-15(14)25-19;;;;/h6-16,18H,5,17H2,1-4H3;2*4-13H,3,14H2,1-2H3;4-11H,3,12H2,1-2H3;6-13H,4-5H2,1-3H3;4-11H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b27-25+;2*24-22+;22-20+;18-13-,21-19+;16-11-,19-17+;;;;
InChIKeyZNJYHCRFVCCWHM-ZEEYVVDHSA-J
MW3125.18 g/mol
LogP12.82
Rot. Bonds22

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride (PubChem CID 160586628) has the molecular formula C137H123Br2Cl8FN18O6S17 and a molecular weight of 3125.18 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride
PubChem CID160586628
Molecular FormulaC137H123Br2Cl8FN18O6S17
Molecular Weight3125.18 g/mol
Exact Mass3116.10
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1ccccn1.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H28N3OS3.C24H20Cl2N3OS3.C24H20ClFN3OS3.C22H18BrClN3OS4.C21H21N3OS2.C19H16BrN3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)25)33-22(23(29)30)24-27(2)18-9-8-16(26)12-19(18)32-24;1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;1-3-23-16(11-13-6-4-5-9-21-13)26-17(18(23)24)19-22(2)14-8-7-12(20)10-15(14)25-19;;;;/h6-16,18H,5,17H2,1-4H3;2*4-13H,3,14H2,1-2H3;4-11H,3,12H2,1-2H3;6-13H,4-5H2,1-3H3;4-11H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b27-25+;2*24-22+;22-20+;18-13-,21-19+;16-11-,19-17+;;;;
InChIKeyZNJYHCRFVCCWHM-ZEEYVVDHSA-J
XLogP12.82
TPSA192.74 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003125.18
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride with MolForge

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Related Compounds

(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one chloride
CID 164946718
5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 123893709
(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)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
CID 90385458
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride
CID 160622771
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
CID 90385435
(2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 164946721
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(5-isocyano-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-3-cyclopropyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-4-ylmethylidene)-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;(2Z,5E)-3-ethyl-5-(5-isocyano-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;dichloride
CID 157093487
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 90385346
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride
CID 160500999
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 121481299
methyl 5-[[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]furan-2-carboxylate
CID 90385354
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride
CID 159533619

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride?
The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride (CID 160586628) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride.
What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride?
The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride is CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1ccccn1.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride?
The InChIKey is ZNJYHCRFVCCWHM-ZEEYVVDHSA-J. The full InChI is InChI=1S/C27H28N3OS3.C24H20Cl2N3OS3.C24H20ClFN3OS3.C22H18BrClN3OS4.C21H21N3OS2.C19H16BrN3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)25)33-22(23(29)30)24-27(2)18-9-8-16(26)12-19(18)32-24;1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;1-3-23-16(11-13-6-4-5-9-21-13)26-17(18(23)24)19-22(2)14-8-7-12(20)10-15(14)25-19;;;;/h6-16,18H,5,17H2,1-4H3;2*4-13H,3,14H2,1-2H3;4-11H,3,12H2,1-2H3;6-13H,4-5H2,1-3H3;4-11H,3H2,1-2H3;4*1H/q4*+1;;;;;;/p-4/b27-25+;2*24-22+;22-20+;18-13-,21-19+;16-11-,19-17+;;;;.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride has a molecular weight of 3125.18 g/mol, XLogP of 12.82, 22 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[[3-[(2-chlorophenyl)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-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;tetrachloride is sourced from PubChem (CID 160586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).