ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

C22H17F3N2O5S2 — CID 58200551

IUPACethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3sc(-c4ccccc4)nc3C)ccc21
InChIInChI=1S/C22H17F3N2O5S2/c1-3-31-21(28)27-17-10-9-15(11-16(17)12-18(27)32-34(29,30)22(23,24)25)19-13(2)26-20(33-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyKOGFCQVUPRCZCH-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.97
Rot. Bonds5

About ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (PubChem CID 58200551) has the molecular formula C22H17F3N2O5S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
PubChem CID58200551
Molecular FormulaC22H17F3N2O5S2
Molecular Weight510.52 g/mol
Exact Mass510.05
IUPAC Nameethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3sc(-c4ccccc4)nc3C)ccc21
InChIInChI=1S/C22H17F3N2O5S2/c1-3-31-21(28)27-17-10-9-15(11-16(17)12-18(27)32-34(29,30)22(23,24)25)19-13(2)26-20(33-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyKOGFCQVUPRCZCH-UHFFFAOYSA-N
XLogP5.97
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (CID 58200551) is ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is CCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3sc(-c4ccccc4)nc3C)ccc21.
What is the InChIKey of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The InChIKey is KOGFCQVUPRCZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S2/c1-3-31-21(28)27-17-10-9-15(11-16(17)12-18(27)32-34(29,30)22(23,24)25)19-13(2)26-20(33-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is sourced from PubChem (CID 58200551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).