4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)

C162H131F7N18O9S6 — CID 157418377

About 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) (PubChem CID 157418377) has the molecular formula C162H131F7N18O9S6 and a molecular weight of 2799.33 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol).

Molecular Properties

• Compound Name: 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)
• PubChem CID: 157418377
• Molecular Formula: C162H131F7N18O9S6
• Molecular Weight: 2799.33 g/mol
• Exact Mass: 2796.86
• IUPAC Name: 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)
• SMILES: COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(C)c1O.COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(O)c1C.Cc1cc(-c2ncc(NCc3ccc(O)c(F)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
• InChI: InChI=1S/2C28H24FN3O2S.2C27H22FN3OS.C26H19F2N3OS.C26H20FN3O2S/c1-16-9-20(4-6-23(16)29)27-22(19-5-7-24-26(11-19)35-15-32-24)12-21(14-31-27)30-13-18-8-17(2)28(33)25(10-18)34-3;1-16-8-20(4-6-23(16)29)28-22(19-5-7-24-27(11-19)35-15-32-24)12-21(14-31-28)30-13-18-9-25(33)17(2)26(10-18)34-3;2*1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18;1-15-8-18(3-5-21(15)27)26-20(17-4-6-23-25(10-17)33-14-31-23)11-19(13-30-26)29-12-16-2-7-24(32)22(28)9-16;1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h2*4-12,14-15,30,33H,13H2,1-3H3;2*3-12,14-15,29,32H,13H2,1-2H3;2-11,13-14,29,32H,12H2,1H3;2-11,13-14,28,31-32H,12H2,1H3
• InChIKey: BPCPEYPCYRSTPW-UHFFFAOYSA-N
• XLogP: 41.84
• TPSA: 386.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2799.33
LogP ≤ 5	41.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) (CID 157418377) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol).

What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) is COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(C)c1O.COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(O)c1C.Cc1cc(-c2ncc(NCc3ccc(O)c(F)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.

What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The InChIKey is BPCPEYPCYRSTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24FN3O2S.2C27H22FN3OS.C26H19F2N3OS.C26H20FN3O2S/c1-16-9-20(4-6-23(16)29)27-22(19-5-7-24-26(11-19)35-15-32-24)12-21(14-31-27)30-13-18-8-17(2)28(33)25(10-18)34-3;1-16-8-20(4-6-23(16)29)28-22(19-5-7-24-27(11-19)35-15-32-24)12-21(14-31-28)30-13-18-9-25(33)17(2)26(10-18)34-3;2*1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18;1-15-8-18(3-5-21(15)27)26-20(17-4-6-23-25(10-17)33-14-31-23)11-19(13-30-26)29-12-16-2-7-24(32)22(28)9-16;1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h2*4-12,14-15,30,33H,13H2,1-3H3;2*3-12,14-15,29,32H,13H2,1-2H3;2-11,13-14,29,32H,12H2,1H3;2-11,13-14,28,31-32H,12H2,1H3.

What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) has a molecular weight of 2799.33 g/mol, XLogP of 41.84, 32 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxy-6-methylphenol;5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-3-methoxy-2-methylphenol;bis(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) is sourced from PubChem (CID 157418377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).