3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one

C27H21F9N2O2S — CID 56948599

IUPAC3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one
SMILESCOc1ccc(N)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C27H21F9N2O2S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)41-24(39)38(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(37)4-6-22(21)40-2/h3-11,13,23H,12,37H2,1-2H3
InChIKeyLCHWLTLMOCPEGD-UHFFFAOYSA-N
MW608.53 g/mol
LogP8.80
Rot. Bonds5

About 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one

3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one (PubChem CID 56948599) has the molecular formula C27H21F9N2O2S and a molecular weight of 608.53 g/mol. Its IUPAC name is 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one
PubChem CID56948599
Molecular FormulaC27H21F9N2O2S
Molecular Weight608.53 g/mol
Exact Mass608.12
IUPAC Name3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one
SMILESCOc1ccc(N)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C27H21F9N2O2S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)41-24(39)38(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(37)4-6-22(21)40-2/h3-11,13,23H,12,37H2,1-2H3
InChIKeyLCHWLTLMOCPEGD-UHFFFAOYSA-N
XLogP8.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one?
The IUPAC name of 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one (CID 56948599) is 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one is COc1ccc(N)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one?
The InChIKey is LCHWLTLMOCPEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9N2O2S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)41-24(39)38(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(37)4-6-22(21)40-2/h3-11,13,23H,12,37H2,1-2H3.
What are the key properties of 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one?
3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one has a molecular weight of 608.53 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 56948599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).