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

C21H22N2O4S2 — CID 40914710

IUPACN-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
SMILESCOc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H22N2O4S2/c1-27-18-10-6-5-9-16(18)12-23-17-13-29(25,26)14-19(17)28-21(23)22-20(24)11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/b22-21-/t17-,19+/m1/s1
InChIKeySRLOFPPBSPUJFM-GSMFSZRYSA-N
MW430.55 g/mol
LogP2.53
Rot. Bonds5

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

N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (PubChem CID 40914710) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
PubChem CID40914710
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC NameN-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
SMILESCOc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H22N2O4S2/c1-27-18-10-6-5-9-16(18)12-23-17-13-29(25,26)14-19(17)28-21(23)22-20(24)11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/b22-21-/t17-,19+/m1/s1
InChIKeySRLOFPPBSPUJFM-GSMFSZRYSA-N
XLogP2.53
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4909842
N-[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39736184
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-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 43837808
N-[(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 40893320
N-[(3aS,6aS)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 7633173
N-(3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenylacetamide
CID 43838702
N-[(3aS,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39736008
(2R)-N-[(3aS,6aS)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 98655082
N-[(3aR,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41073684
N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39737617

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?
The IUPAC name of N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (CID 40914710) is N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?
The canonical SMILES for N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is COc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?
The InChIKey is SRLOFPPBSPUJFM-GSMFSZRYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-27-18-10-6-5-9-16(18)12-23-17-13-29(25,26)14-19(17)28-21(23)22-20(24)11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/b22-21-/t17-,19+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?
N-[(3aR,6aR)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide has a molecular weight of 430.55 g/mol, XLogP of 2.53, 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-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is sourced from PubChem (CID 40914710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).