2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide

C23H22BrClN2O5S2 — CID 126238967

About 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide

2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126238967) has the molecular formula C23H22BrClN2O5S2 and a molecular weight of 585.93 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126238967
• Molecular Formula: C23H22BrClN2O5S2
• Molecular Weight: 585.93 g/mol
• Exact Mass: 583.98
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: COCCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3Cl)c(OC)c2)SC1=S
• InChI: InChI=1S/C23H22BrClN2O5S2/c1-30-9-5-8-27-22(29)19(34-23(27)33)12-14-10-15(24)21(18(11-14)31-2)32-13-20(28)26-17-7-4-3-6-16(17)25/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,26,28)/b19-12-
• InChIKey: PSMBNHMZCPYNOS-UNOMPAQXSA-N
• XLogP: 5.37
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126238967) is 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is COCCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3Cl)c(OC)c2)SC1=S.

What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The InChIKey is PSMBNHMZCPYNOS-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22BrClN2O5S2/c1-30-9-5-8-27-22(29)19(34-23(27)33)12-14-10-15(24)21(18(11-14)31-2)32-13-20(28)26-17-7-4-3-6-16(17)25/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,26,28)/b19-12-.

What are the key properties of 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 585.93 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).