6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide

C21H20N4O2S3 — CID 135718253

About 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide

6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 135718253) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
• PubChem CID: 135718253
• Molecular Formula: C21H20N4O2S3
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.07
• IUPAC Name: 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
• SMILES: O=C(CCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)Nc1nccs1
• InChI: InChI=1S/C21H20N4O2S3/c26-18(24-20-22-9-11-29-20)8-2-1-5-10-25-19(27)17(30-21(25)28)12-14-13-23-16-7-4-3-6-15(14)16/h3-4,6-7,9,11-13,27H,1-2,5,8,10H2,(H,22,24,26)/b14-12+
• InChIKey: QGWCBMNECDNVNE-WYMLVPIESA-N
• XLogP: 5.90
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The IUPAC name of 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide (CID 135718253) is 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide.

What is the SMILES notation for 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The canonical SMILES for 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide is O=C(CCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)Nc1nccs1.

What is the InChIKey of 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The InChIKey is QGWCBMNECDNVNE-WYMLVPIESA-N. The full InChI is InChI=1S/C21H20N4O2S3/c26-18(24-20-22-9-11-29-20)8-2-1-5-10-25-19(27)17(30-21(25)28)12-14-13-23-16-7-4-3-6-15(14)16/h3-4,6-7,9,11-13,27H,1-2,5,8,10H2,(H,22,24,26)/b14-12+.

What are the key properties of 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 456.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 135718253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).