2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C17H23N3O3S3 — CID 15053664

About 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15053664) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 15053664
• Molecular Formula: C17H23N3O3S3
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.09
• IUPAC Name: 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCNc1nc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cs1
• InChI: InChI=1S/C17H23N3O3S3/c1-2-3-4-5-6-7-8-18-16-19-12(11-25-16)9-13-15(23)20(10-14(21)22)17(24)26-13/h9,11H,2-8,10H2,1H3,(H,18,19)(H,21,22)/b13-9-
• InChIKey: FKYJVWQJSJIMED-LCYFTJDESA-N
• XLogP: 4.20
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 15053664) is 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCNc1nc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cs1.

What is the InChIKey of 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FKYJVWQJSJIMED-LCYFTJDESA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-2-3-4-5-6-7-8-18-16-19-12(11-25-16)9-13-15(23)20(10-14(21)22)17(24)26-13/h9,11H,2-8,10H2,1H3,(H,18,19)(H,21,22)/b13-9-.

What are the key properties of 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 413.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15053664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).