N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C21H17ClN2O3S2 — CID 6531725

About N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6531725) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 6531725
• Molecular Formula: C21H17ClN2O3S2
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.04
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(/C=C1\SC(=S)N(CC(=O)Nc2cc(Cl)ccc2O)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C21H17ClN2O3S2/c1-13(9-14-5-3-2-4-6-14)10-18-20(27)24(21(28)29-18)12-19(26)23-16-11-15(22)7-8-17(16)25/h2-11,25H,12H2,1H3,(H,23,26)/b13-9+,18-10-
• InChIKey: QPMXUVGATRJLNE-LDFNIPPCSA-N
• XLogP: 4.83
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6531725) is N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(/C=C1\SC(=S)N(CC(=O)Nc2cc(Cl)ccc2O)C1=O)=C\c1ccccc1.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is QPMXUVGATRJLNE-LDFNIPPCSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-13(9-14-5-3-2-4-6-14)10-18-20(27)24(21(28)29-18)12-19(26)23-16-11-15(22)7-8-17(16)25/h2-11,25H,12H2,1H3,(H,23,26)/b13-9+,18-10-.

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6531725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).