4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole

C23H19F3N2O2S — CID 3063472

IUPAC4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cccn3CC(F)(F)F)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19F3N2O2S/c1-29-17-9-5-15(6-10-17)20-21(16-7-11-18(30-2)12-8-16)31-22(27-20)19-4-3-13-28(19)14-23(24,25)26/h3-13H,14H2,1-2H3
InChIKeyMERCFOKQWJJQMA-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.53
Rot. Bonds6

About 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole

4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole (PubChem CID 3063472) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole
PubChem CID3063472
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cccn3CC(F)(F)F)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19F3N2O2S/c1-29-17-9-5-15(6-10-17)20-21(16-7-11-18(30-2)12-8-16)31-22(27-20)19-4-3-13-28(19)14-23(24,25)26/h3-13H,14H2,1-2H3
InChIKeyMERCFOKQWJJQMA-UHFFFAOYSA-N
XLogP6.53
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole (CID 3063472) is 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole is COc1ccc(-c2nc(-c3cccn3CC(F)(F)F)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole?
The InChIKey is MERCFOKQWJJQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-29-17-9-5-15(6-10-17)20-21(16-7-11-18(30-2)12-8-16)31-22(27-20)19-4-3-13-28(19)14-23(24,25)26/h3-13H,14H2,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole?
4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole has a molecular weight of 444.48 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-1,3-thiazole is sourced from PubChem (CID 3063472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).