N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

C16H19FN2O3S2 — CID 4892337

IUPACN-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCC(C)CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1F
InChIInChI=1S/C16H19FN2O3S2/c1-10(2)7-15(20)18-16-19(12-6-4-3-5-11(12)17)13-8-24(21,22)9-14(13)23-16/h3-6,10,13-14H,7-9H2,1-2H3/b18-16-
InChIKeyTUPHGCOGKPLHKJ-VLGSPTGOSA-N
MW370.47 g/mol
LogP2.47
Rot. Bonds3

About N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (PubChem CID 4892337) has the molecular formula C16H19FN2O3S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
PubChem CID4892337
Molecular FormulaC16H19FN2O3S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC NameN-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCC(C)CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1F
InChIInChI=1S/C16H19FN2O3S2/c1-10(2)7-15(20)18-16-19(12-6-4-3-5-11(12)17)13-8-24(21,22)9-14(13)23-16/h3-6,10,13-14H,7-9H2,1-2H3/b18-16-
InChIKeyTUPHGCOGKPLHKJ-VLGSPTGOSA-N
XLogP2.47
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.47
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-[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878619
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878620
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-3-methylbutanamide
CID 4887768
N-[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39737807
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7583213
N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4577805
N-[(3aS,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7711634
(2S)-N-[(3aS,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39737553
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39737545
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
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39737570
N-[(3aS,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 7632741

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The IUPAC name of N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (CID 4892337) is N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The canonical SMILES for N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is CC(C)CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1F.
What is the InChIKey of N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The InChIKey is TUPHGCOGKPLHKJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19FN2O3S2/c1-10(2)7-15(20)18-16-19(12-6-4-3-5-11(12)17)13-8-24(21,22)9-14(13)23-16/h3-6,10,13-14H,7-9H2,1-2H3/b18-16-.
What are the key properties of N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide has a molecular weight of 370.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is sourced from PubChem (CID 4892337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).