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

C14H15FN2O3S2 — CID 41063245

IUPACN-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H15FN2O3S2/c1-17-11-7-22(19,20)8-12(11)21-14(17)16-13(18)6-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/b16-14-/t11-,12-/m1/s1
InChIKeyGDLRQEQKMWKSLJ-DDVQTAGUSA-N
MW342.42 g/mol
LogP1.10
Rot. Bonds2

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

N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 41063245) has the molecular formula C14H15FN2O3S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
PubChem CID41063245
Molecular FormulaC14H15FN2O3S2
Molecular Weight342.42 g/mol
Exact Mass342.05
IUPAC NameN-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H15FN2O3S2/c1-17-11-7-22(19,20)8-12(11)21-14(17)16-13(18)6-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/b16-14-/t11-,12-/m1/s1
InChIKeyGDLRQEQKMWKSLJ-DDVQTAGUSA-N
XLogP1.10
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39735725
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-[(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,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-[(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
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39736875
N-[(3aR,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 41090150
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
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39734274
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 41063245) is N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The InChIKey is GDLRQEQKMWKSLJ-DDVQTAGUSA-N. The full InChI is InChI=1S/C14H15FN2O3S2/c1-17-11-7-22(19,20)8-12(11)21-14(17)16-13(18)6-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/b16-14-/t11-,12-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41063245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).