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

C26H20BrClN2O3S2 — CID 126245852

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

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126245852) has the molecular formula C26H20BrClN2O3S2 and a molecular weight of 587.95 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126245852
• Molecular Formula: C26H20BrClN2O3S2
• Molecular Weight: 587.95 g/mol
• Exact Mass: 585.98
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(Br)c(C)c4)c3)SC2=S)cc1Cl
• InChI: InChI=1S/C26H20BrClN2O3S2/c1-15-6-8-19(13-22(15)28)30-25(32)23(35-26(30)34)12-17-4-3-5-20(11-17)33-14-24(31)29-18-7-9-21(27)16(2)10-18/h3-13H,14H2,1-2H3,(H,29,31)/b23-12-
• InChIKey: IFAZKGWEJFEJLG-FMCGGJTJSA-N
• XLogP: 7.14
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.95
LogP ≤ 5	7.14
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-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126245852) is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(Br)c(C)c4)c3)SC2=S)cc1Cl.

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

The InChIKey is IFAZKGWEJFEJLG-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20BrClN2O3S2/c1-15-6-8-19(13-22(15)28)30-25(32)23(35-26(30)34)12-17-4-3-5-20(11-17)33-14-24(31)29-18-7-9-21(27)16(2)10-18/h3-13H,14H2,1-2H3,(H,29,31)/b23-12-.

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

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 587.95 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126245852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).