N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C24H17ClN2O5S2 — CID 118706082

About N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 118706082) has the molecular formula C24H17ClN2O5S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 118706082
• Molecular Formula: C24H17ClN2O5S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.03
• IUPAC Name: N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H17ClN2O5S2/c25-15-2-7-18(8-3-15)32-19-9-4-16(5-10-19)26-22(30)13-27-23(31)21(34-24(27)33)11-14-1-6-17(28)12-20(14)29/h1-12,28-29H,13H2,(H,26,30)/b21-11-
• InChIKey: KVSFSWTXQXDIMM-NHDPSOOVSA-N
• XLogP: 5.38
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 118706082) is N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is KVSFSWTXQXDIMM-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H17ClN2O5S2/c25-15-2-7-18(8-3-15)32-19-9-4-16(5-10-19)26-22(30)13-27-23(31)21(34-24(27)33)11-14-1-6-17(28)12-20(14)29/h1-12,28-29H,13H2,(H,26,30)/b21-11-.

What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 513.00 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 118706082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).