5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

C16H17FN2O5S2 — CID 11911309

IUPAC5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/b18-16-/t12-,13+/m1/s1
InChIKeyZWXWUBFLSCXHKZ-BFESSNOMSA-N
MW400.45 g/mol
LogP1.68
Rot. Bonds5

About 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (PubChem CID 11911309) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
PubChem CID11911309
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Name5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/b18-16-/t12-,13+/m1/s1
InChIKeyZWXWUBFLSCXHKZ-BFESSNOMSA-N
XLogP1.68
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.68
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

5-[[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 3803959
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43837595
N-[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132932
N-[(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132933
5-[[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 27308150
5-[[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7720176
5-[[(3aS,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7554664
5-[[(3aR,6aS)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 98153764
5-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 43838368
5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 41029083
5-[[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7655097
N-[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 7554342

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (CID 11911309) is 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1.
What is the InChIKey of 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The InChIKey is ZWXWUBFLSCXHKZ-BFESSNOMSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/b18-16-/t12-,13+/m1/s1.
What are the key properties of 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid has a molecular weight of 400.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11911309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).