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-methylphenyl)acetamide

C27H25ClN2O4S2 — CID 98191026

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-methylphenyl)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-methylphenyl)acetamide (PubChem CID 98191026) has the molecular formula C27H25ClN2O4S2 and a molecular weight of 541.09 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-methylphenyl)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-methylphenyl)acetamide
• PubChem CID: 98191026
• Molecular Formula: C27H25ClN2O4S2
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.09
• 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-methylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Oc2cccc(C)c2)cc1
• InChI: InChI=1S/C27H25ClN2O4S2/c1-17-6-8-19(9-7-17)13-26(31)29-27-30(23-15-36(32,33)16-25(23)35-27)22-14-20(28)10-11-24(22)34-21-5-3-4-18(2)12-21/h3-12,14,23,25H,13,15-16H2,1-2H3/b29-27-/t23-,25-/m1/s1
• InChIKey: XQYIHBTZBJYMNO-LEDWBXIYSA-N
• XLogP: 5.59
• 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	541.09
LogP ≤ 5	5.59
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-methylphenyl)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-methylphenyl)acetamide (CID 98191026) 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-methylphenyl)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-methylphenyl)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-methylphenyl)acetamide is Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Oc2cccc(C)c2)cc1.

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-methylphenyl)acetamide?

The InChIKey is XQYIHBTZBJYMNO-LEDWBXIYSA-N. The full InChI is InChI=1S/C27H25ClN2O4S2/c1-17-6-8-19(9-7-17)13-26(31)29-27-30(23-15-36(32,33)16-25(23)35-27)22-14-20(28)10-11-24(22)34-21-5-3-4-18(2)12-21/h3-12,14,23,25H,13,15-16H2,1-2H3/b29-27-/t23-,25-/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-methylphenyl)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-methylphenyl)acetamide has a molecular weight of 541.09 g/mol, XLogP of 5.59, 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-methylphenyl)acetamide is sourced from PubChem (CID 98191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).