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

C15H14FN2O5S2- — CID 7658616

IUPAC4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C15H15FN2O5S2/c16-9-2-1-3-10(6-9)18-11-7-25(22,23)8-12(11)24-15(18)17-13(19)4-5-14(20)21/h1-3,6,11-12H,4-5,7-8H2,(H,20,21)/p-1/b17-15-/t11-,12-/m0/s1
InChIKeyVJTYNXQKMABQFE-GHBQHLJCSA-M
MW385.42 g/mol
LogP-0.04
Rot. Bonds4

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

4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (PubChem CID 7658616) has the molecular formula C15H14FN2O5S2- and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
PubChem CID7658616
Molecular FormulaC15H14FN2O5S2-
Molecular Weight385.42 g/mol
Exact Mass385.03
IUPAC Name4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C15H15FN2O5S2/c16-9-2-1-3-10(6-9)18-11-7-25(22,23)8-12(11)24-15(18)17-13(19)4-5-14(20)21/h1-3,6,11-12H,4-5,7-8H2,(H,20,21)/p-1/b17-15-/t11-,12-/m0/s1
InChIKeyVJTYNXQKMABQFE-GHBQHLJCSA-M
XLogP-0.04
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate with MolForge

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Related Compounds

4-[[(3aS,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7720473
4-[[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7710413
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
5-[[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711803
4-[[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7720505
4-[[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40632007
4-[[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7712206
4-[[(3aR,6aR)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40768569
N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 11914033
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 11908063
N-[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39740061

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (CID 7658616) is 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is O=C([O-])CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1.
What is the InChIKey of 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The InChIKey is VJTYNXQKMABQFE-GHBQHLJCSA-M. The full InChI is InChI=1S/C15H15FN2O5S2/c16-9-2-1-3-10(6-9)18-11-7-25(22,23)8-12(11)24-15(18)17-13(19)4-5-14(20)21/h1-3,6,11-12H,4-5,7-8H2,(H,20,21)/p-1/b17-15-/t11-,12-/m0/s1.
What are the key properties of 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate has a molecular weight of 385.42 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is sourced from PubChem (CID 7658616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).