tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide

C80H72F12N4O8S6-4 — CID 173142709

IUPACtetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide
SMILESCOc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.[S-2].[S-2]
InChIInChI=1S/4C20H18F3NO2S.2S/c4*1-12-4-9-16(25-3)17(10-12)26-11-18-13(2)24-19(27-18)14-5-7-15(8-6-14)20(21,22)23;;/h4*4-10H,11H2,1-3H3;;/q;;;;2*-2
InChIKeyKOOHNHYTAJAKNK-UHFFFAOYSA-N
MW1637.85 g/mol
LogP24.13
Rot. Bonds20

About tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide

tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide (PubChem CID 173142709) has the molecular formula C80H72F12N4O8S6-4 and a molecular weight of 1637.85 g/mol. Its IUPAC name is tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide.

Molecular Properties

Compound Nametetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide
PubChem CID173142709
Molecular FormulaC80H72F12N4O8S6-4
Molecular Weight1637.85 g/mol
Exact Mass1636.35
IUPAC Nametetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide
SMILESCOc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.[S-2].[S-2]
InChIInChI=1S/4C20H18F3NO2S.2S/c4*1-12-4-9-16(25-3)17(10-12)26-11-18-13(2)24-19(27-18)14-5-7-15(8-6-14)20(21,22)23;;/h4*4-10H,11H2,1-3H3;;/q;;;;2*-2
InChIKeyKOOHNHYTAJAKNK-UHFFFAOYSA-N
XLogP24.13
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.85
LogP ≤ 524.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide?
The IUPAC name of tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide (CID 173142709) is tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide.
What is the SMILES notation for tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide?
The canonical SMILES for tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide is COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.COc1ccc(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.[S-2].[S-2].
What is the InChIKey of tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide?
The InChIKey is KOOHNHYTAJAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H18F3NO2S.2S/c4*1-12-4-9-16(25-3)17(10-12)26-11-18-13(2)24-19(27-18)14-5-7-15(8-6-14)20(21,22)23;;/h4*4-10H,11H2,1-3H3;;/q;;;;2*-2.
What are the key properties of tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide?
tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide has a molecular weight of 1637.85 g/mol, XLogP of 24.13, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5-[(2-methoxy-5-methylphenoxy)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole) disulfide is sourced from PubChem (CID 173142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).