N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide

C20H18N2O6S2 — CID 40893896

IUPACN-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6S2/c23-19(9-26-14-4-2-1-3-5-14)21-20-22(15-10-30(24,25)11-18(15)29-20)13-6-7-16-17(8-13)28-12-27-16/h1-8,15,18H,9-12H2/b21-20-/t15-,18-/m1/s1
InChIKeyHLQVODBTNRTSEF-BSJFBBQISA-N
MW446.51 g/mol
LogP2.10
Rot. Bonds4

About N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide

N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (PubChem CID 40893896) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
PubChem CID40893896
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC NameN-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6S2/c23-19(9-26-14-4-2-1-3-5-14)21-20-22(15-10-30(24,25)11-18(15)29-20)13-6-7-16-17(8-13)28-12-27-16/h1-8,15,18H,9-12H2/b21-20-/t15-,18-/m1/s1
InChIKeyHLQVODBTNRTSEF-BSJFBBQISA-N
XLogP2.10
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4904572
N-[(3aR,6aR)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 41132927
N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 26849721
N-[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 41132739
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39879706
N-[(3aS,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39879055
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39735869
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39741637
N-[(3aS,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39882490
N-[(3aR,6aS)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 98191620
N-[3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 43838860
N-[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 40893792

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The IUPAC name of N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (CID 40893896) is N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The canonical SMILES for N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The InChIKey is HLQVODBTNRTSEF-BSJFBBQISA-N. The full InChI is InChI=1S/C20H18N2O6S2/c23-19(9-26-14-4-2-1-3-5-14)21-20-22(15-10-30(24,25)11-18(15)29-20)13-6-7-16-17(8-13)28-12-27-16/h1-8,15,18H,9-12H2/b21-20-/t15-,18-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide has a molecular weight of 446.51 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is sourced from PubChem (CID 40893896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).