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

C15H16ClFN2O3S2 — CID 39882405

IUPACN-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN2O3S2/c1-2-3-14(20)18-15-19(9-4-5-10(16)11(17)6-9)12-7-24(21,22)8-13(12)23-15/h4-6,12-13H,2-3,7-8H2,1H3/b18-15-/t12-,13+/m0/s1
InChIKeyRFCRSZOUEOLKBI-PQKGRCELSA-N
MW390.89 g/mol
LogP2.88
Rot. Bonds3

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

N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (PubChem CID 39882405) has the molecular formula C15H16ClFN2O3S2 and a molecular weight of 390.89 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
PubChem CID39882405
Molecular FormulaC15H16ClFN2O3S2
Molecular Weight390.89 g/mol
Exact Mass390.03
IUPAC NameN-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN2O3S2/c1-2-3-14(20)18-15-19(9-4-5-10(16)11(17)6-9)12-7-24(21,22)8-13(12)23-15/h4-6,12-13H,2-3,7-8H2,1H3/b18-15-/t12-,13+/m0/s1
InChIKeyRFCRSZOUEOLKBI-PQKGRCELSA-N
XLogP2.88
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.88
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-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39882407
N-[(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39879950
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 39882463
N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 39882461
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882439
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39740825
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39740829
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39740809
N-[(3aR,6aR)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39879955
N-[3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 43838738
N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39740847

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The IUPAC name of N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (CID 39882405) is N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The canonical SMILES for N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The InChIKey is RFCRSZOUEOLKBI-PQKGRCELSA-N. The full InChI is InChI=1S/C15H16ClFN2O3S2/c1-2-3-14(20)18-15-19(9-4-5-10(16)11(17)6-9)12-7-24(21,22)8-13(12)23-15/h4-6,12-13H,2-3,7-8H2,1H3/b18-15-/t12-,13+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide has a molecular weight of 390.89 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is sourced from PubChem (CID 39882405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).