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]-2-ethylbutanamide

C24H27ClN2O4S2 — CID 39879133

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]-2-ethylbutanamide

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]-2-ethylbutanamide (PubChem CID 39879133) has the molecular formula C24H27ClN2O4S2 and a molecular weight of 507.08 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]-2-ethylbutanamide.

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]-2-ethylbutanamide
• PubChem CID: 39879133
• Molecular Formula: C24H27ClN2O4S2
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.11
• 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]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1
• InChI: InChI=1S/C24H27ClN2O4S2/c1-4-16(5-2)23(28)26-24-27(20-13-33(29,30)14-22(20)32-24)19-12-17(25)9-10-21(19)31-18-8-6-7-15(3)11-18/h6-12,16,20,22H,4-5,13-14H2,1-3H3/b26-24-/t20-,22+/m1/s1
• InChIKey: LHWVNSUURPCRFC-HHALUDIPSA-N
• XLogP: 5.48
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	5.48
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]-2-ethylbutanamide?

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]-2-ethylbutanamide (CID 39879133) 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]-2-ethylbutanamide.

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]-2-ethylbutanamide?

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]-2-ethylbutanamide is CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)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]-2-ethylbutanamide?

The InChIKey is LHWVNSUURPCRFC-HHALUDIPSA-N. The full InChI is InChI=1S/C24H27ClN2O4S2/c1-4-16(5-2)23(28)26-24-27(20-13-33(29,30)14-22(20)32-24)19-12-17(25)9-10-21(19)31-18-8-6-7-15(3)11-18/h6-12,16,20,22H,4-5,13-14H2,1-3H3/b26-24-/t20-,22+/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]-2-ethylbutanamide?

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]-2-ethylbutanamide has a molecular weight of 507.08 g/mol, XLogP of 5.48, 6 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]-2-ethylbutanamide is sourced from PubChem (CID 39879133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).