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

C18H22N2O7S2 — CID 39734106

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

2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (PubChem CID 39734106) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 39734106
• Molecular Formula: C18H22N2O7S2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.09
• IUPAC Name: 2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
• SMILES: COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C18H22N2O7S2/c1-26-13-4-2-12(3-5-13)6-7-20-14-10-29(24,25)11-15(14)28-18(20)19-16(21)8-27-9-17(22)23/h2-5,14-15H,6-11H2,1H3,(H,22,23)/b19-18-/t14-,15-/m1/s1
• InChIKey: LIBZGSREACJJLZ-NOJWBWKLSA-N
• XLogP: 0.44
• TPSA: 122.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (CID 39734106) is 2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1.

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

The InChIKey is LIBZGSREACJJLZ-NOJWBWKLSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-26-13-4-2-12(3-5-13)6-7-20-14-10-29(24,25)11-15(14)28-18(20)19-16(21)8-27-9-17(22)23/h2-5,14-15H,6-11H2,1H3,(H,22,23)/b19-18-/t14-,15-/m1/s1.

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

2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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 442.52 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-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 39734106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).