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-chloroacetamide

C20H18Cl2N2O4S2 — CID 39879134

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-chloroacetamide

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-chloroacetamide (PubChem CID 39879134) has the molecular formula C20H18Cl2N2O4S2 and a molecular weight of 485.41 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-chloroacetamide.

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-chloroacetamide
• PubChem CID: 39879134
• Molecular Formula: C20H18Cl2N2O4S2
• Molecular Weight: 485.41 g/mol
• Exact Mass: 484.01
• 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-chloroacetamide
• SMILES: Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CCl)S[C@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C20H18Cl2N2O4S2/c1-12-3-2-4-14(7-12)28-17-6-5-13(22)8-15(17)24-16-10-30(26,27)11-18(16)29-20(24)23-19(25)9-21/h2-8,16,18H,9-11H2,1H3/b23-20-/t16-,18+/m1/s1
• InChIKey: HUZRLIREKMGOKL-GRRCTCKPSA-N
• XLogP: 4.28
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloroacetamide?

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-chloroacetamide (CID 39879134) 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-chloroacetamide.

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-chloroacetamide?

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-chloroacetamide is Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CCl)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]-2-chloroacetamide?

The InChIKey is HUZRLIREKMGOKL-GRRCTCKPSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S2/c1-12-3-2-4-14(7-12)28-17-6-5-13(22)8-15(17)24-16-10-30(26,27)11-18(16)29-20(24)23-19(25)9-21/h2-8,16,18H,9-11H2,1H3/b23-20-/t16-,18+/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-chloroacetamide?

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-chloroacetamide has a molecular weight of 485.41 g/mol, XLogP of 4.28, 4 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-chloroacetamide is sourced from PubChem (CID 39879134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).