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

C16H15F3N2O3S2 — CID 7596386

IUPACN-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H15F3N2O3S2/c17-16(18,19)10-2-1-3-11(6-10)21-12-7-26(23,24)8-13(12)25-15(21)20-14(22)9-4-5-9/h1-3,6,9,12-13H,4-5,7-8H2/b20-15-/t12-,13+/m1/s1
InChIKeyVLAPYUISKPAMPQ-SDJGWGIBSA-N
MW404.44 g/mol
LogP2.72
Rot. Bonds2

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

N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 7596386) has the molecular formula C16H15F3N2O3S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
PubChem CID7596386
Molecular FormulaC16H15F3N2O3S2
Molecular Weight404.44 g/mol
Exact Mass404.05
IUPAC NameN-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H15F3N2O3S2/c17-16(18,19)10-2-1-3-11(6-10)21-12-7-26(23,24)8-13(12)25-15(21)20-14(22)9-4-5-9/h1-3,6,9,12-13H,4-5,7-8H2/b20-15-/t12-,13+/m1/s1
InChIKeyVLAPYUISKPAMPQ-SDJGWGIBSA-N
XLogP2.72
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.72
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-[(3aS,6aS)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7633707
N-[(3aR,6aS)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7596278
N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 43839048
N-[(3aR,6aS)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739455
N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39879474
N-[(3aR,6aR)-5,5-dioxo-3-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7583366
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39741677
N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39738489
N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 43838187
N-[(3aR,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7580928
N-[(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7554451
N-[(3aR,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308080

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 7596386) is N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The InChIKey is VLAPYUISKPAMPQ-SDJGWGIBSA-N. The full InChI is InChI=1S/C16H15F3N2O3S2/c17-16(18,19)10-2-1-3-11(6-10)21-12-7-26(23,24)8-13(12)25-15(21)20-14(22)9-4-5-9/h1-3,6,9,12-13H,4-5,7-8H2/b20-15-/t12-,13+/m1/s1.
What are the key properties of N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
N-[(3aR,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 404.44 g/mol, XLogP of 2.72, 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-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 7596386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).