2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole

C19H18N2O2S — CID 2727484

IUPAC2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-19(2,3)15-9-7-13(8-10-15)18-20-12-17(24-18)14-5-4-6-16(11-14)21(22)23/h4-12H,1-3H3
InChIKeyYSCSCMDHKBQXRV-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.68
Rot. Bonds3

About 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole

2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole (PubChem CID 2727484) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole
PubChem CID2727484
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-19(2,3)15-9-7-13(8-10-15)18-20-12-17(24-18)14-5-4-6-16(11-14)21(22)23/h4-12H,1-3H3
InChIKeyYSCSCMDHKBQXRV-UHFFFAOYSA-N
XLogP5.68
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole 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 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole (CID 2727484) is 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole is CC(C)(C)c1ccc(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is YSCSCMDHKBQXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2,3)15-9-7-13(8-10-15)18-20-12-17(24-18)14-5-4-6-16(11-14)21(22)23/h4-12H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole?
2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 338.43 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 2727484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).