N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

C23H25ClN2O4S2 — CID 39879121

About N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (PubChem CID 39879121) has the molecular formula C23H25ClN2O4S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
• PubChem CID: 39879121
• Molecular Formula: C23H25ClN2O4S2
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.09
• IUPAC Name: N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
• SMILES: Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C23H25ClN2O4S2/c1-14(2)9-22(27)25-23-26(19-12-32(28,29)13-21(19)31-23)18-11-16(24)7-8-20(18)30-17-6-4-5-15(3)10-17/h4-8,10-11,14,19,21H,9,12-13H2,1-3H3/b25-23-/t19-,21+/m1/s1
• InChIKey: VAGFRBUJGBKBSG-OPEPIYEWSA-N
• XLogP: 5.09
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?

The IUPAC name of N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (CID 39879121) is N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.

What is the SMILES notation for N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?

The canonical SMILES for N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1.

What is the InChIKey of N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?

The InChIKey is VAGFRBUJGBKBSG-OPEPIYEWSA-N. The full InChI is InChI=1S/C23H25ClN2O4S2/c1-14(2)9-22(27)25-23-26(19-12-32(28,29)13-21(19)31-23)18-11-16(24)7-8-20(18)30-17-6-4-5-15(3)10-17/h4-8,10-11,14,19,21H,9,12-13H2,1-3H3/b25-23-/t19-,21+/m1/s1.

What are the key properties of N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?

N-[(3aR,6aR)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide has a molecular weight of 493.05 g/mol, XLogP of 5.09, 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-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is sourced from PubChem (CID 39879121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).