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

C22H24N2O5S2 — CID 39740249

IUPACN-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
SMILESCOc1ccc(N2/C(=N/C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C22H24N2O5S2/c1-14-5-4-6-15(9-14)10-21(25)23-22-24(18-12-31(26,27)13-20(18)30-22)17-8-7-16(28-2)11-19(17)29-3/h4-9,11,18,20H,10,12-13H2,1-3H3/b23-22-/t18-,20-/m0/s1
InChIKeyHRDDXDXNRGQLST-YGISSUBXSA-N
MW460.58 g/mol
LogP2.86
Rot. Bonds5

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

N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (PubChem CID 39740249) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
PubChem CID39740249
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC NameN-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
SMILESCOc1ccc(N2/C(=N/C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C22H24N2O5S2/c1-14-5-4-6-15(9-14)10-21(25)23-22-24(18-12-31(26,27)13-20(18)30-22)17-8-7-16(28-2)11-19(17)29-3/h4-9,11,18,20H,10,12-13H2,1-3H3/b23-22-/t18-,20-/m0/s1
InChIKeyHRDDXDXNRGQLST-YGISSUBXSA-N
XLogP2.86
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.86
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-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720529
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-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39741581
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-[(3aS,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39739206
N-[(3aR,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39739943
N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39738211
N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43838841
N-[3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4892590
N-[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7658507
N-[(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39740613
5-[[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979433

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (CID 39740249) is N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide is COc1ccc(N2/C(=N/C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1.
What is the InChIKey of N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
The InChIKey is HRDDXDXNRGQLST-YGISSUBXSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-14-5-4-6-15(9-14)10-21(25)23-22-24(18-12-31(26,27)13-20(18)30-22)17-8-7-16(28-2)11-19(17)29-3/h4-9,11,18,20H,10,12-13H2,1-3H3/b23-22-/t18-,20-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide has a molecular weight of 460.58 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 39740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).