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

C12H13NO2S2 — CID 54292940

IUPAC4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc(Cc2sc(=S)[nH]c2O)cc1C
InChIInChI=1S/C12H13NO2S2/c1-7-5-8(3-4-9(7)15-2)6-10-11(14)13-12(16)17-10/h3-5,14H,6H2,1-2H3,(H,13,16)
InChIKeyRYTXGRSYIGRXQC-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.42
Rot. Bonds3

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

4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 54292940) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione
PubChem CID54292940
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc(Cc2sc(=S)[nH]c2O)cc1C
InChIInChI=1S/C12H13NO2S2/c1-7-5-8(3-4-9(7)15-2)6-10-11(14)13-12(16)17-10/h3-5,14H,6H2,1-2H3,(H,13,16)
InChIKeyRYTXGRSYIGRXQC-UHFFFAOYSA-N
XLogP3.42
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione (CID 54292940) is 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione is COc1ccc(Cc2sc(=S)[nH]c2O)cc1C.
What is the InChIKey of 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is RYTXGRSYIGRXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-7-5-8(3-4-9(7)15-2)6-10-11(14)13-12(16)17-10/h3-5,14H,6H2,1-2H3,(H,13,16).
What are the key properties of 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione?
4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 267.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 54292940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).