4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde

C15H16FNOS — CID 79817070

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde
SMILESCC(C)(C)c1csc(Cc2ccc(C=O)c(F)c2)n1
InChIInChI=1S/C15H16FNOS/c1-15(2,3)13-9-19-14(17-13)7-10-4-5-11(8-18)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyNTROLJNKTMBYBF-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.98
Rot. Bonds3

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde

4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde (PubChem CID 79817070) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde
PubChem CID79817070
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde
SMILESCC(C)(C)c1csc(Cc2ccc(C=O)c(F)c2)n1
InChIInChI=1S/C15H16FNOS/c1-15(2,3)13-9-19-14(17-13)7-10-4-5-11(8-18)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyNTROLJNKTMBYBF-UHFFFAOYSA-N
XLogP3.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde 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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde (CID 79817070) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde is CC(C)(C)c1csc(Cc2ccc(C=O)c(F)c2)n1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde?
The InChIKey is NTROLJNKTMBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-15(2,3)13-9-19-14(17-13)7-10-4-5-11(8-18)12(16)6-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde?
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde has a molecular weight of 277.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde is sourced from PubChem (CID 79817070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).