N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

C21H21ClN2O5S2 — CID 39879257

IUPACN-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
SMILESCCOc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C21H21ClN2O5S2/c1-2-28-16-9-5-15(6-10-16)24-18-12-31(26,27)13-19(18)30-21(24)23-20(25)11-29-17-7-3-14(22)4-8-17/h3-10,18-19H,2,11-13H2,1H3/b23-21-/t18-,19+/m0/s1
InChIKeyMZOBUVUSWSXJJE-NPWLIUPYSA-N
MW481.00 g/mol
LogP3.42
Rot. Bonds6

About N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (PubChem CID 39879257) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
PubChem CID39879257
Molecular FormulaC21H21ClN2O5S2
Molecular Weight481.00 g/mol
Exact Mass480.06
IUPAC NameN-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
SMILESCCOc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C21H21ClN2O5S2/c1-2-28-16-9-5-15(6-10-16)24-18-12-31(26,27)13-19(18)30-21(24)23-20(25)11-29-17-7-3-14(22)4-8-17/h3-10,18-19H,2,11-13H2,1H3/b23-21-/t18-,19+/m0/s1
InChIKeyMZOBUVUSWSXJJE-NPWLIUPYSA-N
XLogP3.42
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.42
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-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39879256
N-[(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39882974
N-[(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39882977
2-(4-chlorophenoxy)-N-[5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43837680
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-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39879840
N-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39878681
N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39879979
N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39879820
N-[(3aR,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740779
N-[(3aS,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740780
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 40917253

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (CID 39879257) is N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is CCOc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
The InChIKey is MZOBUVUSWSXJJE-NPWLIUPYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c1-2-28-16-9-5-15(6-10-16)24-18-12-31(26,27)13-19(18)30-21(24)23-20(25)11-29-17-7-3-14(22)4-8-17/h3-10,18-19H,2,11-13H2,1H3/b23-21-/t18-,19+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 39879257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).