2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

C16H15F3N2O7S2 — CID 39740906

About 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (PubChem CID 39740906) has the molecular formula C16H15F3N2O7S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 39740906
• Molecular Formula: C16H15F3N2O7S2
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.03
• IUPAC Name: 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C16H15F3N2O7S2/c17-16(18,19)28-10-3-1-9(2-4-10)21-11-7-30(25,26)8-12(11)29-15(21)20-13(22)5-27-6-14(23)24/h1-4,11-12H,5-8H2,(H,23,24)/b20-15-/t11-,12+/m1/s1
• InChIKey: QHECOOWOUBYYIU-FMUFKYDXSA-N
• XLogP: 1.29
• TPSA: 122.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (CID 39740906) is 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

The InChIKey is QHECOOWOUBYYIU-FMUFKYDXSA-N. The full InChI is InChI=1S/C16H15F3N2O7S2/c17-16(18,19)28-10-3-1-9(2-4-10)21-11-7-30(25,26)8-12(11)29-15(21)20-13(22)5-27-6-14(23)24/h1-4,11-12H,5-8H2,(H,23,24)/b20-15-/t11-,12+/m1/s1.

What are the key properties of 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid has a molecular weight of 468.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3aR,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 39740906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).