6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid

C17H20N2O4S3 — CID 16629931

About 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid

6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid (PubChem CID 16629931) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
• PubChem CID: 16629931
• Molecular Formula: C17H20N2O4S3
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.06
• IUPAC Name: 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S
• InChI: InChI=1S/C17H20N2O4S3/c20-14(18-8-3-1-2-6-15(21)22)7-9-19-16(23)13(26-17(19)24)11-12-5-4-10-25-12/h4-5,10-11H,1-3,6-9H2,(H,18,20)(H,21,22)/b13-11-
• InChIKey: JPTMYRJCJWTBGU-QBFSEMIESA-N
• XLogP: 3.10
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The IUPAC name of 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid (CID 16629931) is 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The canonical SMILES for 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S.

What is the InChIKey of 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The InChIKey is JPTMYRJCJWTBGU-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20N2O4S3/c20-14(18-8-3-1-2-6-15(21)22)7-9-19-16(23)13(26-17(19)24)11-12-5-4-10-25-12/h4-5,10-11H,1-3,6-9H2,(H,18,20)(H,21,22)/b13-11-.

What are the key properties of 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid has a molecular weight of 412.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 16629931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).