ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate

C24H23F3N4O2S — CID 2406259

IUPACethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=S)Nc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C24H23F3N4O2S/c1-4-33-22(32)17-9-11-19(12-10-17)31-15(2)13-18(16(31)3)14-28-30-23(34)29-21-8-6-5-7-20(21)24(25,26)27/h5-14H,4H2,1-3H3,(H2,29,30,34)
InChIKeyHPPLLKXRRVZVQI-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.61
Rot. Bonds6

About ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 2406259) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID2406259
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Nameethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=S)Nc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C24H23F3N4O2S/c1-4-33-22(32)17-9-11-19(12-10-17)31-15(2)13-18(16(31)3)14-28-30-23(34)29-21-8-6-5-7-20(21)24(25,26)27/h5-14H,4H2,1-3H3,(H2,29,30,34)
InChIKeyHPPLLKXRRVZVQI-UHFFFAOYSA-N
XLogP5.61
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 2406259) is ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=S)Nc3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is HPPLLKXRRVZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-4-33-22(32)17-9-11-19(12-10-17)31-15(2)13-18(16(31)3)14-28-30-23(34)29-21-8-6-5-7-20(21)24(25,26)27/h5-14H,4H2,1-3H3,(H2,29,30,34).
What are the key properties of ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 488.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2406259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).