(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C22H20ClNO3S2 — CID 177371121

About (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 177371121) has the molecular formula C22H20ClNO3S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 177371121
• Molecular Formula: C22H20ClNO3S2
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.06
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S
• InChI: InChI=1S/C22H20ClNO3S2/c1-2-3-7-18(21(26)27)24-20(25)19(29-22(24)28)12-14-8-10-15(11-9-14)16-5-4-6-17(23)13-16/h4-6,8-13,18H,2-3,7H2,1H3,(H,26,27)/b19-12-/t18-/m0/s1
• InChIKey: JWKVSIDOJRWUNT-IZILLXMLSA-N
• XLogP: 5.85
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 177371121) is (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S.

What is the InChIKey of (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is JWKVSIDOJRWUNT-IZILLXMLSA-N. The full InChI is InChI=1S/C22H20ClNO3S2/c1-2-3-7-18(21(26)27)24-20(25)19(29-22(24)28)12-14-8-10-15(11-9-14)16-5-4-6-17(23)13-16/h4-6,8-13,18H,2-3,7H2,1H3,(H,26,27)/b19-12-/t18-/m0/s1.

What are the key properties of (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 445.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 177371121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).