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

C13H20N2O3S2 — CID 28951891

IUPACN-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
SMILESC=CCN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20N2O3S2/c1-5-6-15-9-7-20(17,18)8-10(9)19-12(15)14-11(16)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3/b14-12-/t9-,10+/m1/s1
InChIKeyAREHHMRUUCSVOJ-XPCIQDFASA-N
MW316.45 g/mol
LogP1.32
Rot. Bonds2

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

N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide (PubChem CID 28951891) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
PubChem CID28951891
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC NameN-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
SMILESC=CCN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20N2O3S2/c1-5-6-15-9-7-20(17,18)8-10(9)19-12(15)14-11(16)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3/b14-12-/t9-,10+/m1/s1
InChIKeyAREHHMRUUCSVOJ-XPCIQDFASA-N
XLogP1.32
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide (CID 28951891) is N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide is C=CCN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide?
The InChIKey is AREHHMRUUCSVOJ-XPCIQDFASA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-5-6-15-9-7-20(17,18)8-10(9)19-12(15)14-11(16)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3/b14-12-/t9-,10+/m1/s1.
What are the key properties of N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide?
N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide has a molecular weight of 316.45 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 28951891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).