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

C19H22N2O3S2 — CID 124764833

About 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

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 (PubChem CID 124764833) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 124764833
• Molecular Formula: C19H22N2O3S2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.11
• IUPAC Name: 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
• SMILES: O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S2/c22-18(13-4-2-1-3-5-13)20-19-21(15-9-12-6-7-14(15)8-12)16-10-26(23,24)11-17(16)25-19/h1-5,12,14-17H,6-11H2/b20-19-/t12-,14-,15+,16+,17+/m0/s1
• InChIKey: LBYAGFCDGPENPK-DVVZCWBTSA-N
• XLogP: 2.59
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is LBYAGFCDGPENPK-DVVZCWBTSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c22-18(13-4-2-1-3-5-13)20-19-21(15-9-12-6-7-14(15)8-12)16-10-26(23,24)11-17(16)25-19/h1-5,12,14-17H,6-11H2/b20-19-/t12-,14-,15+,16+,17+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 390.53 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 124764833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).