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

C23H26N2O6S2 — CID 39741790

IUPACN-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CN2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C23H26N2O6S2/c1-29-17-7-4-15(5-8-17)12-25-18-13-33(27,28)14-21(18)32-23(25)24-22(26)11-16-6-9-19(30-2)20(10-16)31-3/h4-10,18,21H,11-14H2,1-3H3/b24-23-/t18-,21+/m1/s1
InChIKeyWZYCNFVYDKNGLZ-FIMVTXTHSA-N
MW490.60 g/mol
LogP2.55
Rot. Bonds7

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

N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 39741790) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID39741790
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC NameN-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CN2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C23H26N2O6S2/c1-29-17-7-4-15(5-8-17)12-25-18-13-33(27,28)14-21(18)32-23(25)24-22(26)11-16-6-9-19(30-2)20(10-16)31-3/h4-10,18,21H,11-14H2,1-3H3/b24-23-/t18-,21+/m1/s1
InChIKeyWZYCNFVYDKNGLZ-FIMVTXTHSA-N
XLogP2.55
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

N-(3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 43837923
N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737663
N-[(3aS,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39736195
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,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
CID 26878868
N-[(3aS,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
CID 26878867
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-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39734262
N-[(3aR,6aR)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39734264
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-[[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 4890363
N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 43838486

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 39741790) is N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CN2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is WZYCNFVYDKNGLZ-FIMVTXTHSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-29-17-7-4-15(5-8-17)12-25-18-13-33(27,28)14-21(18)32-23(25)24-22(26)11-16-6-9-19(30-2)20(10-16)31-3/h4-10,18,21H,11-14H2,1-3H3/b24-23-/t18-,21+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 39741790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).