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

C22H18N4O4S2 — CID 135718225

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

4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide (PubChem CID 135718225) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
• PubChem CID: 135718225
• Molecular Formula: C22H18N4O4S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.08
• IUPAC Name: 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
• SMILES: O=C(CCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H18N4O4S2/c27-20(24-15-7-9-16(10-8-15)26(29)30)6-3-11-25-21(28)19(32-22(25)31)12-14-13-23-18-5-2-1-4-17(14)18/h1-2,4-5,7-10,12-13,28H,3,6,11H2,(H,24,27)/b14-12+
• InChIKey: RNKPJTPGJXOQNP-WYMLVPIESA-N
• XLogP: 5.57
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide (CID 135718225) is 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide.

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

The canonical SMILES for 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide is O=C(CCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RNKPJTPGJXOQNP-WYMLVPIESA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-20(24-15-7-9-16(10-8-15)26(29)30)6-3-11-25-21(28)19(32-22(25)31)12-14-13-23-18-5-2-1-4-17(14)18/h1-2,4-5,7-10,12-13,28H,3,6,11H2,(H,24,27)/b14-12+.

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

4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide has a molecular weight of 466.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 135718225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).