3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol

C52H38F2N6O2S2 — CID 155371055

IUPAC3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2cc(-c3cc(-c4ncc(NCc5ccc(O)cc5)cc4-c4ccc5ncsc5c4)cc(C)c3F)c3ncsc3c2)ccc1F
InChIInChI=1S/C52H38F2N6O2S2/c1-29-14-34(8-12-45(29)53)50-42(22-38(25-57-50)56-24-32-4-3-5-40(62)16-32)35-17-44(52-48(20-35)64-28-60-52)43-18-36(15-30(2)49(43)54)51-41(33-9-13-46-47(19-33)63-27-59-46)21-37(26-58-51)55-23-31-6-10-39(61)11-7-31/h3-22,25-28,55-56,61-62H,23-24H2,1-2H3
InChIKeyUTPZYHUPIQOCEH-UHFFFAOYSA-N
MW881.05 g/mol
LogP13.56
Rot. Bonds11

About 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol

3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 155371055) has the molecular formula C52H38F2N6O2S2 and a molecular weight of 881.05 g/mol. Its IUPAC name is 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
PubChem CID155371055
Molecular FormulaC52H38F2N6O2S2
Molecular Weight881.05 g/mol
Exact Mass880.25
IUPAC Name3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2cc(-c3cc(-c4ncc(NCc5ccc(O)cc5)cc4-c4ccc5ncsc5c4)cc(C)c3F)c3ncsc3c2)ccc1F
InChIInChI=1S/C52H38F2N6O2S2/c1-29-14-34(8-12-45(29)53)50-42(22-38(25-57-50)56-24-32-4-3-5-40(62)16-32)35-17-44(52-48(20-35)64-28-60-52)43-18-36(15-30(2)49(43)54)51-41(33-9-13-46-47(19-33)63-27-59-46)21-37(26-58-51)55-23-31-6-10-39(61)11-7-31/h3-22,25-28,55-56,61-62H,23-24H2,1-2H3
InChIKeyUTPZYHUPIQOCEH-UHFFFAOYSA-N
XLogP13.56
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 513.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol (CID 155371055) is 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol is Cc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2cc(-c3cc(-c4ncc(NCc5ccc(O)cc5)cc4-c4ccc5ncsc5c4)cc(C)c3F)c3ncsc3c2)ccc1F.
What is the InChIKey of 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is UTPZYHUPIQOCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F2N6O2S2/c1-29-14-34(8-12-45(29)53)50-42(22-38(25-57-50)56-24-32-4-3-5-40(62)16-32)35-17-44(52-48(20-35)64-28-60-52)43-18-36(15-30(2)49(43)54)51-41(33-9-13-46-47(19-33)63-27-59-46)21-37(26-58-51)55-23-31-6-10-39(61)11-7-31/h3-22,25-28,55-56,61-62H,23-24H2,1-2H3.
What are the key properties of 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 881.05 g/mol, XLogP of 13.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[4-[5-[3-(1,3-benzothiazol-6-yl)-5-[(4-hydroxyphenyl)methylamino]-2-pyridinyl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 155371055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).