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

C25H21FN2O4S2 — CID 39737225

IUPACN-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H21FN2O4S2/c26-18-8-6-17(7-9-18)14-24(29)27-25-28(22-15-34(30,31)16-23(22)33-25)19-10-12-21(13-11-19)32-20-4-2-1-3-5-20/h1-13,22-23H,14-16H2/b27-25-/t22-,23-/m0/s1
InChIKeyUOCQHEOTHIBQIF-KZPFVTHQSA-N
MW496.59 g/mol
LogP4.46
Rot. Bonds5

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

N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 39737225) has the molecular formula C25H21FN2O4S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
PubChem CID39737225
Molecular FormulaC25H21FN2O4S2
Molecular Weight496.59 g/mol
Exact Mass496.09
IUPAC NameN-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H21FN2O4S2/c26-18-8-6-17(7-9-18)14-24(29)27-25-28(22-15-34(30,31)16-23(22)33-25)19-10-12-21(13-11-19)32-20-4-2-1-3-5-20/h1-13,22-23H,14-16H2/b27-25-/t22-,23-/m0/s1
InChIKeyUOCQHEOTHIBQIF-KZPFVTHQSA-N
XLogP4.46
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 7554342
N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39741565
N-[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39740922
N-[(3aR,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39735725
2-(4-fluorophenyl)-N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4975077
N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39736342
N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41132343
N-[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41092125
N-[(3aR,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39740717
N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39737231
N-[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39740061
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39735908

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 39737225) is N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The InChIKey is UOCQHEOTHIBQIF-KZPFVTHQSA-N. The full InChI is InChI=1S/C25H21FN2O4S2/c26-18-8-6-17(7-9-18)14-24(29)27-25-28(22-15-34(30,31)16-23(22)33-25)19-10-12-21(13-11-19)32-20-4-2-1-3-5-20/h1-13,22-23H,14-16H2/b27-25-/t22-,23-/m0/s1.
What are the key properties of N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 496.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 39737225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).