3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

C22H21ClN2O3S2 — CID 41417601

About 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide (PubChem CID 41417601) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• PubChem CID: 41417601
• Molecular Formula: C22H21ClN2O3S2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.07
• IUPAC Name: 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C22H21ClN2O3S2/c23-17-8-4-7-16(11-17)13-19-21(28)25(22(29)30-19)10-9-20(27)24-18(14-26)12-15-5-2-1-3-6-15/h1-8,11,13,18,26H,9-10,12,14H2,(H,24,27)/b19-13-/t18-/m1/s1
• InChIKey: JYEKEIXDYCFYEZ-ZJYZBMPFSA-N
• XLogP: 3.65
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	3.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?

The IUPAC name of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide (CID 41417601) is 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?

The InChIKey is JYEKEIXDYCFYEZ-ZJYZBMPFSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c23-17-8-4-7-16(11-17)13-19-21(28)25(22(29)30-19)10-9-20(27)24-18(14-26)12-15-5-2-1-3-6-15/h1-8,11,13,18,26H,9-10,12,14H2,(H,24,27)/b19-13-/t18-/m1/s1.

What are the key properties of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?

3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide has a molecular weight of 461.01 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 41417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).