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

C27H19F9N2O4S — CID 56948598

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C27H19F9N2O4S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)43-24(39)37(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(38(40)41)4-6-22(21)42-2/h3-11,13,23H,12H2,1-2H3
InChIKeyQVTQCYRZEPINOT-UHFFFAOYSA-N
MW638.51 g/mol
LogP9.13
Rot. Bonds6

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one (PubChem CID 56948598) has the molecular formula C27H19F9N2O4S and a molecular weight of 638.51 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
PubChem CID56948598
Molecular FormulaC27H19F9N2O4S
Molecular Weight638.51 g/mol
Exact Mass638.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C27H19F9N2O4S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)43-24(39)37(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(38(40)41)4-6-22(21)42-2/h3-11,13,23H,12H2,1-2H3
InChIKeyQVTQCYRZEPINOT-UHFFFAOYSA-N
XLogP9.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.51
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one (CID 56948598) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one is COc1ccc([N+](=O)[O-])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 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one?
The InChIKey is QVTQCYRZEPINOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9N2O4S/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)43-24(39)37(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(38(40)41)4-6-22(21)42-2/h3-11,13,23H,12H2,1-2H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one has a molecular weight of 638.51 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 56948598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).