6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

C20H23ClN2O5S2 — CID 16630522

About 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (PubChem CID 16630522) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• PubChem CID: 16630522
• Molecular Formula: C20H23ClN2O5S2
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.07
• IUPAC Name: 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S
• InChI: InChI=1S/C20H23ClN2O5S2/c21-14-7-8-15(24)13(11-14)12-16-19(28)23(20(29)30-16)10-4-5-17(25)22-9-3-1-2-6-18(26)27/h7-8,11-12,24H,1-6,9-10H2,(H,22,25)(H,26,27)/b16-12-
• InChIKey: UCGNYAWTCFFSEJ-VBKFSLOCSA-N
• XLogP: 3.79
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

The IUPAC name of 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (CID 16630522) is 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

What is the SMILES notation for 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

The canonical SMILES for 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S.

What is the InChIKey of 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

The InChIKey is UCGNYAWTCFFSEJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c21-14-7-8-15(24)13(11-14)12-16-19(28)23(20(29)30-16)10-4-5-17(25)22-9-3-1-2-6-18(26)27/h7-8,11-12,24H,1-6,9-10H2,(H,22,25)(H,26,27)/b16-12-.

What are the key properties of 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid has a molecular weight of 471.00 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 16630522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).