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

C26H22Cl2N2O4S2 — CID 98190998

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

N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 98190998) has the molecular formula C26H22Cl2N2O4S2 and a molecular weight of 561.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 98190998
• Molecular Formula: C26H22Cl2N2O4S2
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.04
• IUPAC Name: N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• SMILES: Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C26H22Cl2N2O4S2/c1-16-3-2-4-20(11-16)34-23-10-9-19(28)13-21(23)30-22-14-36(32,33)15-24(22)35-26(30)29-25(31)12-17-5-7-18(27)8-6-17/h2-11,13,22,24H,12,14-15H2,1H3/b29-26-/t22-,24-/m1/s1
• InChIKey: ZXSULAJWZKDYPD-DBIKUYGMSA-N
• XLogP: 5.94
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	5.94
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,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 98190998) is N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1.

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

The InChIKey is ZXSULAJWZKDYPD-DBIKUYGMSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4S2/c1-16-3-2-4-20(11-16)34-23-10-9-19(28)13-21(23)30-22-14-36(32,33)15-24(22)35-26(30)29-25(31)12-17-5-7-18(27)8-6-17/h2-11,13,22,24H,12,14-15H2,1H3/b29-26-/t22-,24-/m1/s1.

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

N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 561.51 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).