N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide

C21H26N2O3S2 — CID 124764804

IUPACN-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H26N2O3S2/c1-13-3-2-4-14(7-13)10-20(24)22-21-23(17-9-15-5-6-16(17)8-15)18-11-28(25,26)12-19(18)27-21/h2-4,7,15-19H,5-6,8-12H2,1H3/b22-21-/t15-,16-,17-,18-,19+/m0/s1
InChIKeyKILWCWIZDXQLCF-HRUWLZSYSA-N
MW418.58 g/mol
LogP2.82
Rot. Bonds3

About N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide

N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (PubChem CID 124764804) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
PubChem CID124764804
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC NameN-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H26N2O3S2/c1-13-3-2-4-14(7-13)10-20(24)22-21-23(17-9-15-5-6-16(17)8-15)18-11-28(25,26)12-19(18)27-21/h2-4,7,15-19H,5-6,8-12H2,1H3/b22-21-/t15-,16-,17-,18-,19+/m0/s1
InChIKeyKILWCWIZDXQLCF-HRUWLZSYSA-N
XLogP2.82
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide with MolForge

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Related Compounds

N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 124764806
N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 124832612
N-[(3aR,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 98191179
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39734274
N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 51860817
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
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-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43838979
N-[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39741494
N-[(3aS,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 98191215
N-[(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 124764833
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39735935

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (CID 124764804) is N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
The InChIKey is KILWCWIZDXQLCF-HRUWLZSYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-13-3-2-4-14(7-13)10-20(24)22-21-23(17-9-15-5-6-16(17)8-15)18-11-28(25,26)12-19(18)27-21/h2-4,7,15-19H,5-6,8-12H2,1H3/b22-21-/t15-,16-,17-,18-,19+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?
N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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 418.58 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-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 124764804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).