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

C16H17FN2O5S2 — CID 7632117

IUPAC4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O5S2/c17-11-3-1-10(2-4-11)7-19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)5-6-15(21)22/h1-4,12-13H,5-9H2,(H,21,22)/b18-16-/t12-,13-/m0/s1
InChIKeyHICATRTYXXTLFH-VHLXVWNNSA-N
MW400.45 g/mol
LogP1.29
Rot. Bonds5

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

4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (PubChem CID 7632117) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
PubChem CID7632117
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Name4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O5S2/c17-11-3-1-10(2-4-11)7-19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)5-6-15(21)22/h1-4,12-13H,5-9H2,(H,21,22)/b18-16-/t12-,13-/m0/s1
InChIKeyHICATRTYXXTLFH-VHLXVWNNSA-N
XLogP1.29
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 ≤ 51.29
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-[[(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
4-[[(3aR,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7622951
4-[[(3aS,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7660398
N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39740687
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39736875
5-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7660459
4-[[(3aS,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40983994
N-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7596782
5-[[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 4890363
N-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740661
4-[[(3aR,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7632429
(2R)-N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860865

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (CID 7632117) is 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The InChIKey is HICATRTYXXTLFH-VHLXVWNNSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c17-11-3-1-10(2-4-11)7-19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)5-6-15(21)22/h1-4,12-13H,5-9H2,(H,21,22)/b18-16-/t12-,13-/m0/s1.
What are the key properties of 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid has a molecular weight of 400.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7632117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).