2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C21H15Cl3N2O7S2 — CID 6275414

About 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6275414) has the molecular formula C21H15Cl3N2O7S2 and a molecular weight of 577.85 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6275414
• Molecular Formula: C21H15Cl3N2O7S2
• Molecular Weight: 577.85 g/mol
• Exact Mass: 575.94
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)C2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C21H15Cl3N2O7S2/c1-31-16-4-10(2-3-14(16)33-9-19(28)29)5-17-20(30)26(21(34)35-17)25-18(27)8-32-15-7-12(23)11(22)6-13(15)24/h2-7H,8-9H2,1H3,(H,25,27)(H,28,29)/b17-5-
• InChIKey: SQNWOPGQBHHOBZ-ZWSORDCHSA-N
• XLogP: 4.43
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.85
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 6275414) is 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1cc(/C=C2\SC(=S)N(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)C2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is SQNWOPGQBHHOBZ-ZWSORDCHSA-N. The full InChI is InChI=1S/C21H15Cl3N2O7S2/c1-31-16-4-10(2-3-14(16)33-9-19(28)29)5-17-20(30)26(21(34)35-17)25-18(27)8-32-15-7-12(23)11(22)6-13(15)24/h2-7H,8-9H2,1H3,(H,25,27)(H,28,29)/b17-5-.

What are the key properties of 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 577.85 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6275414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).