4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

C91H90N8O23S2 — CID 161372225

About 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (PubChem CID 161372225) has the molecular formula C91H90N8O23S2 and a molecular weight of 1727.89 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
• PubChem CID: 161372225
• Molecular Formula: C91H90N8O23S2
• Molecular Weight: 1727.89 g/mol
• Exact Mass: 1726.56
• IUPAC Name: 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
• SMILES: COC1C(O)C(C)OC(CCOC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O.COc1ccc2cc(COCCC(=O)O)ccc2c1.Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N.O=C(O)c1ccc(Oc2nc3ccccc3s2)cc1.O=[N+]([O-])c1ccc(Nc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C34H36O14.C15H20N4.C15H16O4.C14H9NO3S.C13H9N3O2S/c1-12-8-9-17-21-19(12)32(40)48-29-20-15(26(37)23(22(21)29)33(41)46-17)6-5-7-16(20)47-34-31(28(39)24(35)13(2)45-34)43-11-10-18-27(38)30(42-4)25(36)14(3)44-18;1-8-3-10(14(18)6-12(8)16)5-11-4-9(2)13(17)7-15(11)19;1-18-14-5-4-12-8-11(2-3-13(12)9-14)10-19-7-6-15(16)17;16-13(17)9-5-7-10(8-6-9)18-14-15-11-3-1-2-4-12(11)19-14;17-16(18)10-7-5-9(6-8-10)14-13-15-11-3-1-2-4-12(11)19-13/h5-9,13-14,18,24-25,27-28,30-31,34-39H,10-11H2,1-4H3;3-4,6-7H,5,16-19H2,1-2H3;2-5,8-9H,6-7,10H2,1H3,(H,16,17);1-8H,(H,16,17);1-8H,(H,14,15)
• InChIKey: VQPMVFDKHTULET-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 495.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.89
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?

The IUPAC name of 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (CID 161372225) is 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is COC1C(O)C(C)OC(CCOC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O.COc1ccc2cc(COCCC(=O)O)ccc2c1.Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N.O=C(O)c1ccc(Oc2nc3ccccc3s2)cc1.O=[N+]([O-])c1ccc(Nc2nc3ccccc3s2)cc1.

What is the InChIKey of 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?

The InChIKey is VQPMVFDKHTULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O14.C15H20N4.C15H16O4.C14H9NO3S.C13H9N3O2S/c1-12-8-9-17-21-19(12)32(40)48-29-20-15(26(37)23(22(21)29)33(41)46-17)6-5-7-16(20)47-34-31(28(39)24(35)13(2)45-34)43-11-10-18-27(38)30(42-4)25(36)14(3)44-18;1-8-3-10(14(18)6-12(8)16)5-11-4-9(2)13(17)7-15(11)19;1-18-14-5-4-12-8-11(2-3-13(12)9-14)10-19-7-6-15(16)17;16-13(17)9-5-7-10(8-6-9)18-14-15-11-3-1-2-4-12(11)19-14;17-16(18)10-7-5-9(6-8-10)14-13-15-11-3-1-2-4-12(11)19-13/h5-9,13-14,18,24-25,27-28,30-31,34-39H,10-11H2,1-4H3;3-4,6-7H,5,16-19H2,1-2H3;2-5,8-9H,6-7,10H2,1H3,(H,16,17);1-8H,(H,16,17);1-8H,(H,14,15).

What are the key properties of 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?

4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine has a molecular weight of 1727.89 g/mol, XLogP of 14.60, 21 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yloxy)benzoic acid;4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine;3-[3-[2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione;3-[(6-methoxynaphthalen-2-yl)methoxy]propanoic acid;N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 161372225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).