2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

C25H21ClN4O6S2 — CID 16633421

About 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16633421) has the molecular formula C25H21ClN4O6S2 and a molecular weight of 573.05 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16633421
• Molecular Formula: C25H21ClN4O6S2
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.06
• IUPAC Name: 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: [H]/N=C1\S/C(=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(OC)cc1
• InChI: InChI=1S/C25H21ClN4O6S2/c1-35-19-7-5-18(6-8-19)30-24(32)22(37-25(30)27)13-15-12-16(26)2-11-21(15)36-14-23(31)29-17-3-9-20(10-4-17)38(28,33)34/h2-13,27H,14H2,1H3,(H,29,31)(H2,28,33,34)/b22-13-,27-25-
• InChIKey: PZYDMLFOCDOJCU-AVXIRIOFSA-N
• XLogP: 4.07
• TPSA: 151.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 16633421) is 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is [H]/N=C1\S/C(=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(OC)cc1.

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

The InChIKey is PZYDMLFOCDOJCU-AVXIRIOFSA-N. The full InChI is InChI=1S/C25H21ClN4O6S2/c1-35-19-7-5-18(6-8-19)30-24(32)22(37-25(30)27)13-15-12-16(26)2-11-21(15)36-14-23(31)29-17-3-9-20(10-4-17)38(28,33)34/h2-13,27H,14H2,1H3,(H,29,31)(H2,28,33,34)/b22-13-,27-25-.

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

2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 573.05 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16633421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).