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

C21H20ClFN2O3S2 — CID 43838765

IUPAC2-(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
SMILESO=C(Cc1ccc(Cl)cc1)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O3S2/c22-16-5-1-15(2-6-16)11-20(26)24-21-25(10-9-14-3-7-17(23)8-4-14)18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2/b24-21-
InChIKeyAAFWLZCFWMWCOF-FLFQWRMESA-N
MW466.99 g/mol
LogP3.36
Rot. Bonds5

About 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

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 (PubChem CID 43838765) has the molecular formula C21H20ClFN2O3S2 and a molecular weight of 466.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID43838765
Molecular FormulaC21H20ClFN2O3S2
Molecular Weight466.99 g/mol
Exact Mass466.06
IUPAC Name2-(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
SMILESO=C(Cc1ccc(Cl)cc1)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O3S2/c22-16-5-1-15(2-6-16)11-20(26)24-21-25(10-9-14-3-7-17(23)8-4-14)18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2/b24-21-
InChIKeyAAFWLZCFWMWCOF-FLFQWRMESA-N
XLogP3.36
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.36
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,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-[(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
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-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39734113
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
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-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39734192
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(Cl)cc1)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is AAFWLZCFWMWCOF-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20ClFN2O3S2/c22-16-5-1-15(2-6-16)11-20(26)24-21-25(10-9-14-3-7-17(23)8-4-14)18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2/b24-21-.
What are the key properties of 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?
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 has a molecular weight of 466.99 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43838765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).