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

C20H18Cl2N2O4S2 — CID 39736558

IUPACN-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl
InChIInChI=1S/C20H18Cl2N2O4S2/c21-14-5-7-15(8-6-14)28-10-19(25)23-20-24(9-13-3-1-2-4-16(13)22)17-11-30(26,27)12-18(17)29-20/h1-8,17-18H,9-12H2/b23-20-/t17-,18+/m1/s1
InChIKeyVLBIFAXAGSONFK-WLUNRTAJSA-N
MW485.41 g/mol
LogP3.67
Rot. Bonds5

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

N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (PubChem CID 39736558) has the molecular formula C20H18Cl2N2O4S2 and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
PubChem CID39736558
Molecular FormulaC20H18Cl2N2O4S2
Molecular Weight485.41 g/mol
Exact Mass484.01
IUPAC NameN-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl
InChIInChI=1S/C20H18Cl2N2O4S2/c21-14-5-7-15(8-6-14)28-10-19(25)23-20-24(9-13-3-1-2-4-16(13)22)17-11-30(26,27)12-18(17)29-20/h1-8,17-18H,9-12H2/b23-20-/t17-,18+/m1/s1
InChIKeyVLBIFAXAGSONFK-WLUNRTAJSA-N
XLogP3.67
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740661
2-(2-chlorophenyl)-N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43837801
N-[(3aS,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631256
N-[(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631254
N-[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39878599
N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 4909357
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
N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 40962837
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-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-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (CID 39736558) is N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-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-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-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-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl.
What is the InChIKey of N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
The InChIKey is VLBIFAXAGSONFK-WLUNRTAJSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S2/c21-14-5-7-15(8-6-14)28-10-19(25)23-20-24(9-13-3-1-2-4-16(13)22)17-11-30(26,27)12-18(17)29-20/h1-8,17-18H,9-12H2/b23-20-/t17-,18+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?
N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-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 485.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-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 39736558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).