1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol

C62H72F3N3O10S3 — CID 163622929

About 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol

1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol (PubChem CID 163622929) has the molecular formula C62H72F3N3O10S3 and a molecular weight of 1172.46 g/mol. Its IUPAC name is 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol.

Molecular Properties

• Compound Name: 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol
• PubChem CID: 163622929
• Molecular Formula: C62H72F3N3O10S3
• Molecular Weight: 1172.46 g/mol
• Exact Mass: 1171.43
• IUPAC Name: 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol
• SMILES: C.CCC(C)(O)CCc1ccc(Oc2nc3c(F)cc(F)cc3s2)c(OC)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccc(F)cc3s2)c(OC)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccc(OC)cc3s2)c(OC)c1
• InChI: InChI=1S/C21H25NO4S.C20H21F2NO3S.C20H22FNO3S.CH4/c1-5-21(2,23)11-10-14-6-9-17(18(12-14)25-4)26-20-22-16-8-7-15(24-3)13-19(16)27-20;1-4-20(2,24)8-7-12-5-6-15(16(9-12)25-3)26-19-23-18-14(22)10-13(21)11-17(18)27-19;1-4-20(2,23)10-9-13-5-8-16(17(11-13)24-3)25-19-22-15-7-6-14(21)12-18(15)26-19;/h6-9,12-13,23H,5,10-11H2,1-4H3;5-6,9-11,24H,4,7-8H2,1-3H3;5-8,11-12,23H,4,9-10H2,1-3H3;1H4
• InChIKey: HPROGSJHPBCBCV-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 163.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.46
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol?

The IUPAC name of 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol (CID 163622929) is 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol.

What is the SMILES notation for 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol?

The canonical SMILES for 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol is C.CCC(C)(O)CCc1ccc(Oc2nc3c(F)cc(F)cc3s2)c(OC)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccc(F)cc3s2)c(OC)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccc(OC)cc3s2)c(OC)c1.

What is the InChIKey of 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol?

The InChIKey is HPROGSJHPBCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S.C20H21F2NO3S.C20H22FNO3S.CH4/c1-5-21(2,23)11-10-14-6-9-17(18(12-14)25-4)26-20-22-16-8-7-15(24-3)13-19(16)27-20;1-4-20(2,24)8-7-12-5-6-15(16(9-12)25-3)26-19-23-18-14(22)10-13(21)11-17(18)27-19;1-4-20(2,23)10-9-13-5-8-16(17(11-13)24-3)25-19-22-15-7-6-14(21)12-18(15)26-19;/h6-9,12-13,23H,5,10-11H2,1-4H3;5-6,9-11,24H,4,7-8H2,1-3H3;5-8,11-12,23H,4,9-10H2,1-3H3;1H4.

What are the key properties of 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol?

1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol has a molecular weight of 1172.46 g/mol, XLogP of 16.63, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol is sourced from PubChem (CID 163622929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).