N-[(3aS,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-methoxyphenyl)acetamide

C27H25ClN2O5S2 — CID 98190976

About N-[(3aS,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-methoxyphenyl)acetamide

N-[(3aS,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-methoxyphenyl)acetamide (PubChem CID 98190976) has the molecular formula C27H25ClN2O5S2 and a molecular weight of 557.09 g/mol. Its IUPAC name is N-[(3aS,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-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,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-methoxyphenyl)acetamide
• PubChem CID: 98190976
• Molecular Formula: C27H25ClN2O5S2
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.09
• IUPAC Name: N-[(3aS,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-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Oc2cccc(C)c2)cc1
• InChI: InChI=1S/C27H25ClN2O5S2/c1-17-4-3-5-21(12-17)35-24-11-8-19(28)14-22(24)30-23-15-37(32,33)16-25(23)36-27(30)29-26(31)13-18-6-9-20(34-2)10-7-18/h3-12,14,23,25H,13,15-16H2,1-2H3/b29-27-/t23-,25+/m0/s1
• InChIKey: AVCXBACZEISYCV-WADNUHNVSA-N
• XLogP: 5.29
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,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-methoxyphenyl)acetamide?

The IUPAC name of N-[(3aS,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-methoxyphenyl)acetamide (CID 98190976) is N-[(3aS,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-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(3aS,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-methoxyphenyl)acetamide?

The canonical SMILES for N-[(3aS,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-methoxyphenyl)acetamide is COc1ccc(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-[(3aS,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-methoxyphenyl)acetamide?

The InChIKey is AVCXBACZEISYCV-WADNUHNVSA-N. The full InChI is InChI=1S/C27H25ClN2O5S2/c1-17-4-3-5-21(12-17)35-24-11-8-19(28)14-22(24)30-23-15-37(32,33)16-25(23)36-27(30)29-26(31)13-18-6-9-20(34-2)10-7-18/h3-12,14,23,25H,13,15-16H2,1-2H3/b29-27-/t23-,25+/m0/s1.

What are the key properties of N-[(3aS,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-methoxyphenyl)acetamide?

N-[(3aS,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-methoxyphenyl)acetamide has a molecular weight of 557.09 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,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-methoxyphenyl)acetamide is sourced from PubChem (CID 98190976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).