5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

C18H21BrN2O5S2 — CID 40941446

About 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (PubChem CID 40941446) has the molecular formula C18H21BrN2O5S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
• PubChem CID: 40941446
• Molecular Formula: C18H21BrN2O5S2
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.01
• IUPAC Name: 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
• SMILES: Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21
• InChI: InChI=1S/C18H21BrN2O5S2/c1-10-6-12(19)7-11(2)17(10)21-13-8-28(25,26)9-14(13)27-18(21)20-15(22)4-3-5-16(23)24/h6-7,13-14H,3-5,8-9H2,1-2H3,(H,23,24)/b20-18-/t13-,14+/m0/s1
• InChIKey: BWVHGFFFBRRXBY-RQKLXHBASA-N
• XLogP: 2.92
• TPSA: 104.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (CID 40941446) is 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21.

What is the InChIKey of 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?

The InChIKey is BWVHGFFFBRRXBY-RQKLXHBASA-N. The full InChI is InChI=1S/C18H21BrN2O5S2/c1-10-6-12(19)7-11(2)17(10)21-13-8-28(25,26)9-14(13)27-18(21)20-15(22)4-3-5-16(23)24/h6-7,13-14H,3-5,8-9H2,1-2H3,(H,23,24)/b20-18-/t13-,14+/m0/s1.

What are the key properties of 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?

5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid has a molecular weight of 489.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 40941446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).