4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione

C16H21NO3S2 — CID 54037238

IUPAC4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESCCCCCOc1ccc(Cc2sc(=S)[nH]c2O)cc1OC
InChIInChI=1S/C16H21NO3S2/c1-3-4-5-8-20-12-7-6-11(9-13(12)19-2)10-14-15(18)17-16(21)22-14/h6-7,9,18H,3-5,8,10H2,1-2H3,(H,17,21)
InChIKeyLJVGPRIPXOFKTC-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.68
Rot. Bonds8

About 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione

4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 54037238) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione
PubChem CID54037238
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESCCCCCOc1ccc(Cc2sc(=S)[nH]c2O)cc1OC
InChIInChI=1S/C16H21NO3S2/c1-3-4-5-8-20-12-7-6-11(9-13(12)19-2)10-14-15(18)17-16(21)22-14/h6-7,9,18H,3-5,8,10H2,1-2H3,(H,17,21)
InChIKeyLJVGPRIPXOFKTC-UHFFFAOYSA-N
XLogP4.68
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione (CID 54037238) is 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione is CCCCCOc1ccc(Cc2sc(=S)[nH]c2O)cc1OC.
What is the InChIKey of 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is LJVGPRIPXOFKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-3-4-5-8-20-12-7-6-11(9-13(12)19-2)10-14-15(18)17-16(21)22-14/h6-7,9,18H,3-5,8,10H2,1-2H3,(H,17,21).
What are the key properties of 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione?
4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 339.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(3-methoxy-4-pentoxyphenyl)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 54037238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).