2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

C15H14BrClN2O6S2 — CID 39882612

About 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (PubChem CID 39882612) has the molecular formula C15H14BrClN2O6S2 and a molecular weight of 497.78 g/mol. Its IUPAC name is 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 39882612
• Molecular Formula: C15H14BrClN2O6S2
• Molecular Weight: 497.78 g/mol
• Exact Mass: 495.92
• IUPAC Name: 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl
• InChI: InChI=1S/C15H14BrClN2O6S2/c16-8-1-2-10(9(17)3-8)19-11-6-27(23,24)7-12(11)26-15(19)18-13(20)4-25-5-14(21)22/h1-3,11-12H,4-7H2,(H,21,22)/b18-15-/t11-,12+/m1/s1
• InChIKey: DKWNYUZLGBHVKU-ZJVHTTKQSA-N
• XLogP: 1.81
• TPSA: 113.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.78
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
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 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (CID 39882612) is 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl.

What is the InChIKey of 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?

The InChIKey is DKWNYUZLGBHVKU-ZJVHTTKQSA-N. The full InChI is InChI=1S/C15H14BrClN2O6S2/c16-8-1-2-10(9(17)3-8)19-11-6-27(23,24)7-12(11)26-15(19)18-13(20)4-25-5-14(21)22/h1-3,11-12H,4-7H2,(H,21,22)/b18-15-/t11-,12+/m1/s1.

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

2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid has a molecular weight of 497.78 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 39882612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).