N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C16H19FN2O3S2 — CID 41091881

IUPACN-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3S2/c1-2-15(20)18-16-19(8-7-11-3-5-12(17)6-4-11)13-9-24(21,22)10-14(13)23-16/h3-6,13-14H,2,7-10H2,1H3/b18-16-/t13-,14-/m1/s1
InChIKeyJGKVDASCSFOTKU-BCHHYXHLSA-N
MW370.47 g/mol
LogP1.88
Rot. Bonds4

About N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 41091881) has the molecular formula C16H19FN2O3S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID41091881
Molecular FormulaC16H19FN2O3S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC NameN-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3S2/c1-2-15(20)18-16-19(8-7-11-3-5-12(17)6-4-11)13-9-24(21,22)10-14(13)23-16/h3-6,13-14H,2,7-10H2,1H3/b18-16-/t13-,14-/m1/s1
InChIKeyJGKVDASCSFOTKU-BCHHYXHLSA-N
XLogP1.88
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide 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

N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39734248
N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 40961372
N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7598755
N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39734253
N-[(3aR,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41075265
N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 41102047
2-(4-chlorophenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838765
3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4975217
2-(2-chlorophenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838766
N-[(3aR,6aR)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39734264
N-[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39734262
N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39740687

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 41091881) is N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1.
What is the InChIKey of N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is JGKVDASCSFOTKU-BCHHYXHLSA-N. The full InChI is InChI=1S/C16H19FN2O3S2/c1-2-15(20)18-16-19(8-7-11-3-5-12(17)6-4-11)13-9-24(21,22)10-14(13)23-16/h3-6,13-14H,2,7-10H2,1H3/b18-16-/t13-,14-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 370.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 41091881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).