S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate

C18H15NOS2 — CID 43854669

IUPACS-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate
SMILESCc1ccc(SC(=O)c2nc(C)sc2-c2ccccc2)cc1
InChIInChI=1S/C18H15NOS2/c1-12-8-10-15(11-9-12)22-18(20)16-17(21-13(2)19-16)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyHSXFQOWVKADEIY-UHFFFAOYSA-N
MW325.46 g/mol
LogP5.36
Rot. Bonds3

About S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate

S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate (PubChem CID 43854669) has the molecular formula C18H15NOS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate
PubChem CID43854669
Molecular FormulaC18H15NOS2
Molecular Weight325.46 g/mol
Exact Mass325.06
IUPAC NameS-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate
SMILESCc1ccc(SC(=O)c2nc(C)sc2-c2ccccc2)cc1
InChIInChI=1S/C18H15NOS2/c1-12-8-10-15(11-9-12)22-18(20)16-17(21-13(2)19-16)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyHSXFQOWVKADEIY-UHFFFAOYSA-N
XLogP5.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate (CID 43854669) is S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate is Cc1ccc(SC(=O)c2nc(C)sc2-c2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate?
The InChIKey is HSXFQOWVKADEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS2/c1-12-8-10-15(11-9-12)22-18(20)16-17(21-13(2)19-16)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate?
S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate has a molecular weight of 325.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 43854669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).