2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H22ClN3O3S2 — CID 126273849

About 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126273849) has the molecular formula C26H22ClN3O3S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126273849
• Molecular Formula: C26H22ClN3O3S2
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: CN(C)c1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C26H22ClN3O3S2/c1-29(2)19-9-11-20(12-10-19)30-25(32)23(35-26(30)34)15-17-8-13-22(21(27)14-17)33-16-24(31)28-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,28,31)/b23-15-
• InChIKey: WYXBHNSKHRXDOE-HAHDFKILSA-N
• XLogP: 5.83
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126273849) is 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is CN(C)c1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Cl)c3)SC2=S)cc1.

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

The InChIKey is WYXBHNSKHRXDOE-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22ClN3O3S2/c1-29(2)19-9-11-20(12-10-19)30-25(32)23(35-26(30)34)15-17-8-13-22(21(27)14-17)33-16-24(31)28-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,28,31)/b23-15-.

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

2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 524.07 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126273849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).