1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

C74H56N8O12S2 — CID 157056595

About 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (PubChem CID 157056595) has the molecular formula C74H56N8O12S2 and a molecular weight of 1313.44 g/mol. Its IUPAC name is 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.

Molecular Properties

• Compound Name: 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
• PubChem CID: 157056595
• Molecular Formula: C74H56N8O12S2
• Molecular Weight: 1313.44 g/mol
• Exact Mass: 1312.35
• IUPAC Name: 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
• SMILES: CCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1.Cc1ccc(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.Cc1ccc(Oc2cc(Nc3ccccc3)c3c4c(c(C5=Nc6ccccc6S(=O)(=O)N5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1
• InChI: InChI=1S/C36H24N4O5S.C27H20N2O3.C11H12N2O4S/c1-20-15-17-22(18-16-20)45-27-19-26(37-21-9-3-2-4-10-21)30-31-29(23-11-5-6-12-24(23)34(30)41)32(36(42)39-33(27)31)35-38-25-13-7-8-14-28(25)46(43,44)40-35;1-16-11-13-18(14-12-16)32-22-15-21(29-17-7-3-2-4-8-17)23-24(25(22)28)27(31)20-10-6-5-9-19(20)26(23)30;1-2-17-11(14)7-10-12-8-5-3-4-6-9(8)18(15,16)13-10/h2-19,37H,1H3,(H,38,40)(H,39,42);2-15,29H,28H2,1H3;3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: AAVGJDFKQILZKR-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 295.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.44
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?

The IUPAC name of 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (CID 157056595) is 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.

What is the SMILES notation for 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?

The canonical SMILES for 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is CCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1.Cc1ccc(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.Cc1ccc(Oc2cc(Nc3ccccc3)c3c4c(c(C5=Nc6ccccc6S(=O)(=O)N5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.

What is the InChIKey of 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?

The InChIKey is AAVGJDFKQILZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4O5S.C27H20N2O3.C11H12N2O4S/c1-20-15-17-22(18-16-20)45-27-19-26(37-21-9-3-2-4-10-21)30-31-29(23-11-5-6-12-24(23)34(30)41)32(36(42)39-33(27)31)35-38-25-13-7-8-14-28(25)46(43,44)40-35;1-16-11-13-18(14-12-16)32-22-15-21(29-17-7-3-2-4-8-17)23-24(25(22)28)27(31)20-10-6-5-9-19(20)26(23)30;1-2-17-11(14)7-10-12-8-5-3-4-6-9(8)18(15,16)13-10/h2-19,37H,1H3,(H,38,40)(H,39,42);2-15,29H,28H2,1H3;3-6H,2,7H2,1H3,(H,12,13).

What are the key properties of 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?

1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate has a molecular weight of 1313.44 g/mol, XLogP of 14.00, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-anilino-2-(4-methylphenoxy)anthracene-9,10-dione;10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione;ethyl 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is sourced from PubChem (CID 157056595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).