[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C17H17F3N2O4S — CID 4853567

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1)CS2
InChIInChI=1S/C17H17F3N2O4S/c1-16-7-6-14(24)22(16)12(9-27-16)15(25)26-8-13(23)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12H,6-9H2,1H3,(H,21,23)
InChIKeyWHKGKDLKJDHUSA-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.64
Rot. Bonds4

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 4853567) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID4853567
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1)CS2
InChIInChI=1S/C17H17F3N2O4S/c1-16-7-6-14(24)22(16)12(9-27-16)15(25)26-8-13(23)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12H,6-9H2,1H3,(H,21,23)
InChIKeyWHKGKDLKJDHUSA-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 4853567) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1)CS2.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is WHKGKDLKJDHUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-16-7-6-14(24)22(16)12(9-27-16)15(25)26-8-13(23)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12H,6-9H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 402.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 4853567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).