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

C15H17ClN2O3S2 — CID 39734192

IUPACN-[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
SMILESCCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H17ClN2O3S2/c1-2-18-12-8-23(20,21)9-13(12)22-15(18)17-14(19)7-10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3/b17-15-/t12-,13+/m0/s1
InChIKeyPJFRWADBQDKWMJ-RGHHBTPQSA-N
MW372.90 g/mol
LogP2.00
Rot. Bonds3

About 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

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 (PubChem CID 39734192) has the molecular formula C15H17ClN2O3S2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
PubChem CID39734192
Molecular FormulaC15H17ClN2O3S2
Molecular Weight372.90 g/mol
Exact Mass372.04
IUPAC NameN-[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
SMILESCCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H17ClN2O3S2/c1-2-18-12-8-23(20,21)9-13(12)22-15(18)17-14(19)7-10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3/b17-15-/t12-,13+/m0/s1
InChIKeyPJFRWADBQDKWMJ-RGHHBTPQSA-N
XLogP2.00
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.00
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-(3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenylacetamide
CID 43838702
N-[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7631962
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-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740779
N-[(3aS,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740780
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-[(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-[(3aS,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737413
N-[(3aR,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 40962994
N-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39741439
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39736827
2-(2-chlorophenyl)-N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43837801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is PJFRWADBQDKWMJ-RGHHBTPQSA-N. The full InChI is InChI=1S/C15H17ClN2O3S2/c1-2-18-12-8-23(20,21)9-13(12)22-15(18)17-14(19)7-10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3/b17-15-/t12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 372.90 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39734192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).