(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

C12H11F3N2O3S2 — CID 7195481

IUPAC(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S2/c13-12(14,15)20-8-3-1-7(2-4-8)17-9-5-22(18,19)6-10(9)21-11(17)16/h1-4,9-10,16H,5-6H2/b16-11-/t9-,10-/m1/s1
InChIKeyRTZBSGKXRRUKJJ-PIZLZQDLSA-N
MW352.36 g/mol
LogP2.24
Rot. Bonds2

About (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 7195481) has the molecular formula C12H11F3N2O3S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID7195481
Molecular FormulaC12H11F3N2O3S2
Molecular Weight352.36 g/mol
Exact Mass352.02
IUPAC Name(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S2/c13-12(14,15)20-8-3-1-7(2-4-8)17-9-5-22(18,19)6-10(9)21-11(17)16/h1-4,9-10,16H,5-6H2/b16-11-/t9-,10-/m1/s1
InChIKeyRTZBSGKXRRUKJJ-PIZLZQDLSA-N
XLogP2.24
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 41064557
(3aS,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7537578
N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4886811
3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 52994898
N-[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 41075328
(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 41024801
(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 99643662
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214
N-[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740907
N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740910
3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 52994968

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 7195481) is (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is RTZBSGKXRRUKJJ-PIZLZQDLSA-N. The full InChI is InChI=1S/C12H11F3N2O3S2/c13-12(14,15)20-8-3-1-7(2-4-8)17-9-5-22(18,19)6-10(9)21-11(17)16/h1-4,9-10,16H,5-6H2/b16-11-/t9-,10-/m1/s1.
What are the key properties of (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 352.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 7195481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).