N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide

C22H24N2O4S2 — CID 39738335

IUPACN-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
SMILESCCOc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O4S2/c1-2-28-18-11-9-17(10-12-18)24-19-14-30(26,27)15-20(19)29-22(24)23-21(25)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,2,8,13-15H2,1H3/b23-22-/t19-,20+/m1/s1
InChIKeyWOYNWKSABACBOC-MFHOCOOASA-N
MW444.58 g/mol
LogP3.32
Rot. Bonds6

About N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide

N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (PubChem CID 39738335) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
PubChem CID39738335
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameN-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
SMILESCCOc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O4S2/c1-2-28-18-11-9-17(10-12-18)24-19-14-30(26,27)15-20(19)29-22(24)23-21(25)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,2,8,13-15H2,1H3/b23-22-/t19-,20+/m1/s1
InChIKeyWOYNWKSABACBOC-MFHOCOOASA-N
XLogP3.32
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.32
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)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41074064
N-[(3aS,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39740924
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39735919
N-[3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 43838079
N-[3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 43838657
N-[(3aR,6aS)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39882687
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41092328
N-[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132932
N-[(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132933
N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 43838192
N-[(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39878876
N-[(3aR,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39879256

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The IUPAC name of N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (CID 39738335) is N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.
What is the SMILES notation for N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The canonical SMILES for N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is CCOc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The InChIKey is WOYNWKSABACBOC-MFHOCOOASA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-2-28-18-11-9-17(10-12-18)24-19-14-30(26,27)15-20(19)29-22(24)23-21(25)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,2,8,13-15H2,1H3/b23-22-/t19-,20+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide has a molecular weight of 444.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is sourced from PubChem (CID 39738335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).