ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C23H22N2O7S2 — CID 126211267

About ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126211267) has the molecular formula C23H22N2O7S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126211267
• Molecular Formula: C23H22N2O7S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.09
• IUPAC Name: ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OC
• InChI: InChI=1S/C23H22N2O7S2/c1-4-31-20(26)13-32-18-11-14(5-10-17(18)30-3)12-19-22(28)25(23(33)34-19)24-21(27)15-6-8-16(29-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,24,27)/b19-12-
• InChIKey: NQRDJESBPZRREG-UNOMPAQXSA-N
• XLogP: 3.19
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126211267) is ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OC.

What is the InChIKey of ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is NQRDJESBPZRREG-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22N2O7S2/c1-4-31-20(26)13-32-18-11-14(5-10-17(18)30-3)12-19-22(28)25(23(33)34-19)24-21(27)15-6-8-16(29-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,24,27)/b19-12-.

What are the key properties of ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 502.57 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-methoxy-5-[(Z)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126211267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).