3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate

C19H19NOS — CID 10913902

IUPAC3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate
SMILESCCCC[n+]1c(-c2ccccc2)sc(-c2ccccc2)c1[O-]
InChIInChI=1S/C19H19NOS/c1-2-3-14-20-18(21)17(15-10-6-4-7-11-15)22-19(20)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyKKVYIYJMMKISSE-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.24
Rot. Bonds5

About 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate

3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate (PubChem CID 10913902) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate.

Molecular Properties

Compound Name3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate
PubChem CID10913902
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate
SMILESCCCC[n+]1c(-c2ccccc2)sc(-c2ccccc2)c1[O-]
InChIInChI=1S/C19H19NOS/c1-2-3-14-20-18(21)17(15-10-6-4-7-11-15)22-19(20)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyKKVYIYJMMKISSE-UHFFFAOYSA-N
XLogP4.24
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-3,5-diphenylpyridin-1-ium
CID 71382796
1,1'-biphenyl;hexadecane
CID 173308514
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
3-butoxy-2-phenyl-1,3-benzothiazol-3-ium
CID 58571772
1-butyl-2,6-dimethylpyridin-1-ium bromide
CID 57350079
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1,1'-biphenyl;chlorophosphane;nickel;propane
CID 173340359
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
1,1'-biphenyl;1-bromobutane
CID 174623341
3-hexadecyl-2-phenylthiophene
CID 101022658

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate?
The IUPAC name of 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate (CID 10913902) is 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate.
What is the SMILES notation for 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate?
The canonical SMILES for 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate is CCCC[n+]1c(-c2ccccc2)sc(-c2ccccc2)c1[O-].
What is the InChIKey of 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate?
The InChIKey is KKVYIYJMMKISSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-2-3-14-20-18(21)17(15-10-6-4-7-11-15)22-19(20)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate?
3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate has a molecular weight of 309.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate is sourced from PubChem (CID 10913902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).