bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane

C82H59ClN10O8S10 — CID 158380964

IUPACbis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane
SMILESC.C.C.Cc1ccc(N2C(=O)/C(=C/C(=O)c3c[nH]c4ccccc34)SC2=S)cc1.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccccc2)C1=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/2C20H11N3O2S3.C20H14N2O2S2.C19H11ClN2O2S2.3CH4/c2*24-16(13-9-21-14-4-2-1-3-12(13)14)8-18-19(25)23(20(26)28-18)11-5-6-15-17(7-11)27-10-22-15;1-12-6-8-13(9-7-12)22-19(24)18(26-20(22)25)10-17(23)15-11-21-16-5-3-2-4-14(15)16;20-11-6-7-15-13(8-11)14(10-21-15)16(23)9-17-18(24)22(19(25)26-17)12-4-2-1-3-5-12;;;/h2*1-10,21H;2-11,21H,1H3;1-10,21H;3*1H4/b2*18-8-;18-10-;17-9-;;;
InChIKeyGVTZJBDMEYKQNW-YKNXTERASA-N
MW1668.56 g/mol
LogP21.29
Rot. Bonds12

About bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane

bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane (PubChem CID 158380964) has the molecular formula C82H59ClN10O8S10 and a molecular weight of 1668.56 g/mol. Its IUPAC name is bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane.

Molecular Properties

Compound Namebis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane
PubChem CID158380964
Molecular FormulaC82H59ClN10O8S10
Molecular Weight1668.56 g/mol
Exact Mass1666.14
IUPAC Namebis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane
SMILESC.C.C.Cc1ccc(N2C(=O)/C(=C/C(=O)c3c[nH]c4ccccc34)SC2=S)cc1.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccccc2)C1=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/2C20H11N3O2S3.C20H14N2O2S2.C19H11ClN2O2S2.3CH4/c2*24-16(13-9-21-14-4-2-1-3-12(13)14)8-18-19(25)23(20(26)28-18)11-5-6-15-17(7-11)27-10-22-15;1-12-6-8-13(9-7-12)22-19(24)18(26-20(22)25)10-17(23)15-11-21-16-5-3-2-4-14(15)16;20-11-6-7-15-13(8-11)14(10-21-15)16(23)9-17-18(24)22(19(25)26-17)12-4-2-1-3-5-12;;;/h2*1-10,21H;2-11,21H,1H3;1-10,21H;3*1H4/b2*18-8-;18-10-;17-9-;;;
InChIKeyGVTZJBDMEYKQNW-YKNXTERASA-N
XLogP21.29
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.56
LogP ≤ 521.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane?
The IUPAC name of bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane (CID 158380964) is bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane.
What is the SMILES notation for bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane?
The canonical SMILES for bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane is C.C.C.Cc1ccc(N2C(=O)/C(=C/C(=O)c3c[nH]c4ccccc34)SC2=S)cc1.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12.O=C(/C=C1\SC(=S)N(c2ccccc2)C1=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane?
The InChIKey is GVTZJBDMEYKQNW-YKNXTERASA-N. The full InChI is InChI=1S/2C20H11N3O2S3.C20H14N2O2S2.C19H11ClN2O2S2.3CH4/c2*24-16(13-9-21-14-4-2-1-3-12(13)14)8-18-19(25)23(20(26)28-18)11-5-6-15-17(7-11)27-10-22-15;1-12-6-8-13(9-7-12)22-19(24)18(26-20(22)25)10-17(23)15-11-21-16-5-3-2-4-14(15)16;20-11-6-7-15-13(8-11)14(10-21-15)16(23)9-17-18(24)22(19(25)26-17)12-4-2-1-3-5-12;;;/h2*1-10,21H;2-11,21H,1H3;1-10,21H;3*1H4/b2*18-8-;18-10-;17-9-;;;.
What are the key properties of bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane?
bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane has a molecular weight of 1668.56 g/mol, XLogP of 21.29, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5Z)-3-(1,3-benzothiazol-6-yl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(5Z)-5-[2-(5-chloro-1H-indol-3-yl)-2-oxoethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;methane is sourced from PubChem (CID 158380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).