6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

C141H111N21O20S7 — CID 158422380

About 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (PubChem CID 158422380) has the molecular formula C141H111N21O20S7 and a molecular weight of 2644.03 g/mol. Its IUPAC name is 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

Molecular Properties

• Compound Name: 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
• PubChem CID: 158422380
• Molecular Formula: C141H111N21O20S7
• Molecular Weight: 2644.03 g/mol
• Exact Mass: 2641.64
• IUPAC Name: 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
• SMILES: Cc1nc2cc(-c3ccc4oc(-c5ccc(C)c(C)c5)nc4c3)ccc2o1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)[nH]c3cc2[nH]1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)oc3cc2o1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)sc3cc2s1.Cc1nc2cc3oc(-c4cc(O)c(C)cc4O)nc3cc2o1.Cc1nc2cc3sc(-c4cc(O)c(C)cc4O)nc3cc2s1.Cc1nc2ccc(S(=O)(=O)c3ccc4nc(-c5ccc(C)c(C)c5)sc4c3)cc2s1.Cc1nc2nc3nc(-c4cc(O)c(C)cc4O)[nH]c3cc2[nH]1
• InChI: InChI=1S/C23H18N2O2S3.C23H18N2O2.C16H14N4O2.2C16H12N2O4.2C16H12N2O2S2.C15H13N5O2/c1-13-4-5-16(10-14(13)2)23-25-20-9-7-18(12-22(20)29-23)30(26,27)17-6-8-19-21(11-17)28-15(3)24-19;1-13-4-5-18(10-14(13)2)23-25-20-12-17(7-9-22(20)27-23)16-6-8-21-19(11-16)24-15(3)26-21;1-7-3-15(22)9(4-14(7)21)16-19-12-5-10-11(6-13(12)20-16)18-8(2)17-10;1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10;1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10;1-6-3-12(22)8(4-11(6)21)13-18-10-5-9-14(17-7(2)16-9)20-15(10)19-13/h4-12H,1-3H3;4-12H,1-3H3;3-6,21-22H,1-2H3,(H,17,18)(H,19,20);4*3-6,19-20H,1-2H3;3-5,21-22H,1-2H3,(H2,16,17,18,19,20)
• InChIKey: HAQIJSDXIRIVIF-UHFFFAOYSA-N
• XLogP: 34.75
• TPSA: 638.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 11
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.03
LogP ≤ 5	34.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The IUPAC name of 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (CID 158422380) is 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

What is the SMILES notation for 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The canonical SMILES for 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is Cc1nc2cc(-c3ccc4oc(-c5ccc(C)c(C)c5)nc4c3)ccc2o1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)[nH]c3cc2[nH]1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)oc3cc2o1.Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)sc3cc2s1.Cc1nc2cc3oc(-c4cc(O)c(C)cc4O)nc3cc2o1.Cc1nc2cc3sc(-c4cc(O)c(C)cc4O)nc3cc2s1.Cc1nc2ccc(S(=O)(=O)c3ccc4nc(-c5ccc(C)c(C)c5)sc4c3)cc2s1.Cc1nc2nc3nc(-c4cc(O)c(C)cc4O)[nH]c3cc2[nH]1.

What is the InChIKey of 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The InChIKey is HAQIJSDXIRIVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S3.C23H18N2O2.C16H14N4O2.2C16H12N2O4.2C16H12N2O2S2.C15H13N5O2/c1-13-4-5-16(10-14(13)2)23-25-20-9-7-18(12-22(20)29-23)30(26,27)17-6-8-19-21(11-17)28-15(3)24-19;1-13-4-5-18(10-14(13)2)23-25-20-12-17(7-9-22(20)27-23)16-6-8-21-19(11-16)24-15(3)26-21;1-7-3-15(22)9(4-14(7)21)16-19-12-5-10-11(6-13(12)20-16)18-8(2)17-10;1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10;1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10;1-6-3-12(22)8(4-11(6)21)13-18-10-5-9-14(17-7(2)16-9)20-15(10)19-13/h4-12H,1-3H3;4-12H,1-3H3;3-6,21-22H,1-2H3,(H,17,18)(H,19,20);4*3-6,19-20H,1-2H3;3-5,21-22H,1-2H3,(H2,16,17,18,19,20).

What are the key properties of 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol has a molecular weight of 2644.03 g/mol, XLogP of 34.75, 11 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(3,4-dimethylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-2-methyl-1,3-benzothiazole;2-(3,4-dimethylphenyl)-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;2-methyl-5-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)benzene-1,4-diol;2-methyl-5-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 158422380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).