(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H17F3N2O2S — CID 8762518

IUPAC(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)14-7-4-8-15(11-14)24-18(27)16-12-28-19(10-9-17(26)25(16)19)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,27)/t16-,19-/m1/s1
InChIKeyXEXZGXOQCDNCEC-VQIMIIECSA-N
MW406.43 g/mol
LogP4.23
Rot. Bonds3

About (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8762518) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8762518
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)14-7-4-8-15(11-14)24-18(27)16-12-28-19(10-9-17(26)25(16)19)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,27)/t16-,19-/m1/s1
InChIKeyXEXZGXOQCDNCEC-VQIMIIECSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30712596
(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8920936
(3R,7aR)-N-(3,5-dimethylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097133
(3R,7aS)-N-(3,5-dimethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9096787
(3S,7aS)-N-(4-chloro-2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780231
(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9077500
3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 11560164
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7987237
(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979281
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8762518) is (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is XEXZGXOQCDNCEC-VQIMIIECSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-20(22,23)14-7-4-8-15(11-14)24-18(27)16-12-28-19(10-9-17(26)25(16)19)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,27)/t16-,19-/m1/s1.
What are the key properties of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8762518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).