diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole

C42H41N2O6PS2 — CID 160553534

IUPACdiphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCCS3)[nH]2)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2O5S2.C18H15OP/c1-16(15-29-2)30-19-12-17(22-8-9-23(26-22)24-25-10-11-32-24)13-20(14-19)31-18-4-6-21(7-5-18)33(3,27)28;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-9,12-14,16,26H,10-11,15H2,1-3H3;1-15H/t16-;/m0./s1
InChIKeyQYJNRHHACOXTIJ-NTISSMGPSA-N
MW764.91 g/mol
LogP8.11
Rot. Bonds12

About diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole

diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole (PubChem CID 160553534) has the molecular formula C42H41N2O6PS2 and a molecular weight of 764.91 g/mol. Its IUPAC name is diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Namediphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole
PubChem CID160553534
Molecular FormulaC42H41N2O6PS2
Molecular Weight764.91 g/mol
Exact Mass764.21
IUPAC Namediphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCCS3)[nH]2)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2O5S2.C18H15OP/c1-16(15-29-2)30-19-12-17(22-8-9-23(26-22)24-25-10-11-32-24)13-20(14-19)31-18-4-6-21(7-5-18)33(3,27)28;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-9,12-14,16,26H,10-11,15H2,1-3H3;1-15H/t16-;/m0./s1
InChIKeyQYJNRHHACOXTIJ-NTISSMGPSA-N
XLogP8.11
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole (CID 160553534) is diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCCS3)[nH]2)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole?
The InChIKey is QYJNRHHACOXTIJ-NTISSMGPSA-N. The full InChI is InChI=1S/C24H26N2O5S2.C18H15OP/c1-16(15-29-2)30-19-12-17(22-8-9-23(26-22)24-25-10-11-32-24)13-20(14-19)31-18-4-6-21(7-5-18)33(3,27)28;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-9,12-14,16,26H,10-11,15H2,1-3H3;1-15H/t16-;/m0./s1.
What are the key properties of diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole?
diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole has a molecular weight of 764.91 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylbenzene;2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 160553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).