10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid

C22H26N2O3S2 — CID 135948375

About 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid

10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid (PubChem CID 135948375) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
• PubChem CID: 135948375
• Molecular Formula: C22H26N2O3S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.14
• IUPAC Name: 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
• SMILES: O=C(O)CCCCCCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
• InChI: InChI=1S/C22H26N2O3S2/c25-20(26)12-6-4-2-1-3-5-9-13-24-21(27)19(29-22(24)28)14-16-15-23-18-11-8-7-10-17(16)18/h7-8,10-11,14-15,27H,1-6,9,12-13H2,(H,25,26)/b16-14+
• InChIKey: ABZMIYJLNQYTQV-JQIJEIRASA-N
• XLogP: 6.45
• TPSA: 74.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid?

The IUPAC name of 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid (CID 135948375) is 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid.

What is the SMILES notation for 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid?

The canonical SMILES for 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid is O=C(O)CCCCCCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.

What is the InChIKey of 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid?

The InChIKey is ABZMIYJLNQYTQV-JQIJEIRASA-N. The full InChI is InChI=1S/C22H26N2O3S2/c25-20(26)12-6-4-2-1-3-5-9-13-24-21(27)19(29-22(24)28)14-16-15-23-18-11-8-7-10-17(16)18/h7-8,10-11,14-15,27H,1-6,9,12-13H2,(H,25,26)/b16-14+.

What are the key properties of 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid?

10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid has a molecular weight of 430.60 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid is sourced from PubChem (CID 135948375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).