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

C21H21FN2O5S2 — CID 39737047

IUPACN-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C21H21FN2O5S2/c1-28-15-7-8-18(29-2)16(10-15)24-17-11-31(26,27)12-19(17)30-21(24)23-20(25)9-13-3-5-14(22)6-4-13/h3-8,10,17,19H,9,11-12H2,1-2H3/b23-21-/t17-,19+/m1/s1
InChIKeyAUPUUSNLOZXNEK-HLKSHAFXSA-N
MW464.54 g/mol
LogP2.69
Rot. Bonds5

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

N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 39737047) has the molecular formula C21H21FN2O5S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
PubChem CID39737047
Molecular FormulaC21H21FN2O5S2
Molecular Weight464.54 g/mol
Exact Mass464.09
IUPAC NameN-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C21H21FN2O5S2/c1-28-15-7-8-18(29-2)16(10-15)24-17-11-31(26,27)12-19(17)30-21(24)23-20(25)9-13-3-5-14(22)6-4-13/h3-8,10,17,19H,9,11-12H2,1-2H3/b23-21-/t17-,19+/m1/s1
InChIKeyAUPUUSNLOZXNEK-HLKSHAFXSA-N
XLogP2.69
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39737051
N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737034
N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737107
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 41132877
N-[(3aS,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39738599
2-(4-fluorophenyl)-N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4975077
2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4870684
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39736987
N-[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39738675
2-(3,4-dimethoxyphenyl)-N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43839137
N-[(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39878876
N-[(3aS,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7583650

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 39737047) is N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The InChIKey is AUPUUSNLOZXNEK-HLKSHAFXSA-N. The full InChI is InChI=1S/C21H21FN2O5S2/c1-28-15-7-8-18(29-2)16(10-15)24-17-11-31(26,27)12-19(17)30-21(24)23-20(25)9-13-3-5-14(22)6-4-13/h3-8,10,17,19H,9,11-12H2,1-2H3/b23-21-/t17-,19+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 464.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 39737047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).