N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide

C17H14F2N2O3S3 — CID 40902884

IUPACN-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O3S3/c18-10-3-4-13(12(19)6-10)21-14-8-27(23,24)9-15(14)26-17(21)20-16(22)7-11-2-1-5-25-11/h1-6,14-15H,7-9H2/b20-17-/t14-,15-/m1/s1
InChIKeyPIQOJQXIQSPNEO-FCPHTXGTSA-N
MW428.51 g/mol
LogP2.87
Rot. Bonds3

About N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide

N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide (PubChem CID 40902884) has the molecular formula C17H14F2N2O3S3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
PubChem CID40902884
Molecular FormulaC17H14F2N2O3S3
Molecular Weight428.51 g/mol
Exact Mass428.01
IUPAC NameN-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O3S3/c18-10-3-4-13(12(19)6-10)21-14-8-27(23,24)9-15(14)26-17(21)20-16(22)7-11-2-1-5-25-11/h1-6,14-15H,7-9H2/b20-17-/t14-,15-/m1/s1
InChIKeyPIQOJQXIQSPNEO-FCPHTXGTSA-N
XLogP2.87
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.87
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-[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 7632001
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 4910077
N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39738618
N-[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41075257
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41075251
N-[(3aR,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7655227
N-[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 40893841
N-[(3aS,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 40893840
N-[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39879299
N-[(3aS,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39738599
N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 43838375
N-[3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 4909274

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide (CID 40902884) is N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F.
What is the InChIKey of N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The InChIKey is PIQOJQXIQSPNEO-FCPHTXGTSA-N. The full InChI is InChI=1S/C17H14F2N2O3S3/c18-10-3-4-13(12(19)6-10)21-14-8-27(23,24)9-15(14)26-17(21)20-16(22)7-11-2-1-5-25-11/h1-6,14-15H,7-9H2/b20-17-/t14-,15-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide has a molecular weight of 428.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40902884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).