(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide

C21H22N2O4S2 — CID 26849710

IUPAC(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4S2/c1-15(27-17-10-6-3-7-11-17)20(24)22-21-23(12-16-8-4-2-5-9-16)18-13-29(25,26)14-19(18)28-21/h2-11,15,18-19H,12-14H2,1H3/b22-21-/t15-,18+,19-/m1/s1
InChIKeyGMXGKUIUZPUYLI-GSZFCPOGSA-N
MW430.55 g/mol
LogP2.75
Rot. Bonds5

About (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide

(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide (PubChem CID 26849710) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
PubChem CID26849710
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4S2/c1-15(27-17-10-6-3-7-11-17)20(24)22-21-23(12-16-8-4-2-5-9-16)18-13-29(25,26)14-19(18)28-21/h2-11,15,18-19H,12-14H2,1H3/b22-21-/t15-,18+,19-/m1/s1
InChIKeyGMXGKUIUZPUYLI-GSZFCPOGSA-N
XLogP2.75
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
CID 26849715
(2S)-N-[(3aS,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39737616
N-[(3aS,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631256
N-[(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631254
(2S)-N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860902
N-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7596782
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7633797
4-[[(3aR,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7622951
(2S)-N-[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
CID 51462055
N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 4909357
N-[(3aR,6aS)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 40962600
N-[(3aS,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39736008

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The IUPAC name of (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide (CID 26849710) is (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide.
What is the SMILES notation for (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The canonical SMILES for (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide is C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The InChIKey is GMXGKUIUZPUYLI-GSZFCPOGSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-15(27-17-10-6-3-7-11-17)20(24)22-21-23(12-16-8-4-2-5-9-16)18-13-29(25,26)14-19(18)28-21/h2-11,15,18-19H,12-14H2,1H3/b22-21-/t15-,18+,19-/m1/s1.
What are the key properties of (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
(2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide has a molecular weight of 430.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide is sourced from PubChem (CID 26849710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).