methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H14BrCl2N3O5S2 — CID 126372688

About methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126372688) has the molecular formula C20H14BrCl2N3O5S2 and a molecular weight of 591.29 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126372688
• Molecular Formula: C20H14BrCl2N3O5S2
• Molecular Weight: 591.29 g/mol
• Exact Mass: 588.89
• IUPAC Name: methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1Br
• InChI: InChI=1S/C20H14BrCl2N3O5S2/c1-30-17(27)9-31-15-5-2-10(6-12(15)21)7-16-18(28)26(20(32)33-16)25-19(29)24-11-3-4-13(22)14(23)8-11/h2-8H,9H2,1H3,(H2,24,25,29)/b16-7+
• InChIKey: LVUTUTKIJFFXFD-FRKPEAEDSA-N
• XLogP: 5.25
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.29
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126372688) is methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1Br.

What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is LVUTUTKIJFFXFD-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O5S2/c1-30-17(27)9-31-15-5-2-10(6-12(15)21)7-16-18(28)26(20(32)33-16)25-19(29)24-11-3-4-13(22)14(23)8-11/h2-8H,9H2,1H3,(H2,24,25,29)/b16-7+.

What are the key properties of methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 591.29 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126372688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).