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

C20H20N2O2S — CID 8714045

IUPAC(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H20N2O2S/c1-14-7-5-6-10-16(14)21-19(24)17-13-25-20(12-11-18(23)22(17)20)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-,20-/m1/s1
InChIKeyFOEJOYCTKZLEIV-YLJYHZDGSA-N
MW352.46 g/mol
LogP3.52
Rot. Bonds3

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

(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8714045) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8714045
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H20N2O2S/c1-14-7-5-6-10-16(14)21-19(24)17-13-25-20(12-11-18(23)22(17)20)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-,20-/m1/s1
InChIKeyFOEJOYCTKZLEIV-YLJYHZDGSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-(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
(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
(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
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7987237
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
(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
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
(3S,7aR)-N-(2,3-dihydro-1H-inden-5-yl)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8016895

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8714045) is (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccccc1NC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is FOEJOYCTKZLEIV-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-7-5-6-10-16(14)21-19(24)17-13-25-20(12-11-18(23)22(17)20)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-,20-/m1/s1.
What are the key properties of (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8714045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).