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

C15H18N2O3S2 — CID 7581489

IUPACN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C15H18N2O3S2/c1-11(18)16-15-17(8-7-12-5-3-2-4-6-12)13-9-22(19,20)10-14(13)21-15/h2-6,13-14H,7-10H2,1H3/b16-15-/t13-,14-/m0/s1
InChIKeyHDBKPAFJMFGCBZ-FEFBVGIVSA-N
MW338.45 g/mol
LogP1.35
Rot. Bonds3

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

N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 7581489) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
PubChem CID7581489
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC NameN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C15H18N2O3S2/c1-11(18)16-15-17(8-7-12-5-3-2-4-6-12)13-9-22(19,20)10-14(13)21-15/h2-6,13-14H,7-10H2,1H3/b16-15-/t13-,14-/m0/s1
InChIKeyHDBKPAFJMFGCBZ-FEFBVGIVSA-N
XLogP1.35
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.35
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-[(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,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7633797
N-[(3aR,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7167545
(2R)-N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
CID 26849715
5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711202
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)-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,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 41057641
N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 7596000
(2S)-N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7623307
N-[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39736416
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 7581489) is N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The canonical SMILES for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1.
What is the InChIKey of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The InChIKey is HDBKPAFJMFGCBZ-FEFBVGIVSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-11(18)16-15-17(8-7-12-5-3-2-4-6-12)13-9-22(19,20)10-14(13)21-15/h2-6,13-14H,7-10H2,1H3/b16-15-/t13-,14-/m0/s1.
What are the key properties of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 338.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 7581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).