N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H23BrN2O3S2 — CID 126251806

About N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126251806) has the molecular formula C27H23BrN2O3S2 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126251806
• Molecular Formula: C27H23BrN2O3S2
• Molecular Weight: 567.53 g/mol
• Exact Mass: 566.03
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)ccc1NC(=O)COc1cccc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c1
• InChI: InChI=1S/C27H23BrN2O3S2/c1-17-13-21(28)11-12-23(17)29-25(31)16-33-22-10-6-7-19(14-22)15-24-26(32)30(27(34)35-24)18(2)20-8-4-3-5-9-20/h3-15,18H,16H2,1-2H3,(H,29,31)/b24-15-/t18-/m0/s1
• InChIKey: WSCIIGVKHWJELU-XHFXOGKZSA-N
• XLogP: 6.74
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126251806) is N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)ccc1NC(=O)COc1cccc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c1.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is WSCIIGVKHWJELU-XHFXOGKZSA-N. The full InChI is InChI=1S/C27H23BrN2O3S2/c1-17-13-21(28)11-12-23(17)29-25(31)16-33-22-10-6-7-19(14-22)15-24-26(32)30(27(34)35-24)18(2)20-8-4-3-5-9-20/h3-15,18H,16H2,1-2H3,(H,29,31)/b24-15-/t18-/m0/s1.

What are the key properties of N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 567.53 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).