4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole

C17H22ClNS — CID 104846384

IUPAC4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole
SMILESCC(Cc1nc(C(C)(C)C)cs1)C(Cl)c1ccccc1
InChIInChI=1S/C17H22ClNS/c1-12(16(18)13-8-6-5-7-9-13)10-15-19-14(11-20-15)17(2,3)4/h5-9,11-12,16H,10H2,1-4H3
InChIKeyZZSOLLPGYKCNTO-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.60
Rot. Bonds4

About 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole

4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole (PubChem CID 104846384) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole
PubChem CID104846384
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole
SMILESCC(Cc1nc(C(C)(C)C)cs1)C(Cl)c1ccccc1
InChIInChI=1S/C17H22ClNS/c1-12(16(18)13-8-6-5-7-9-13)10-15-19-14(11-20-15)17(2,3)4/h5-9,11-12,16H,10H2,1-4H3
InChIKeyZZSOLLPGYKCNTO-UHFFFAOYSA-N
XLogP5.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole (CID 104846384) is 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole is CC(Cc1nc(C(C)(C)C)cs1)C(Cl)c1ccccc1.
What is the InChIKey of 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole?
The InChIKey is ZZSOLLPGYKCNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-12(16(18)13-8-6-5-7-9-13)10-15-19-14(11-20-15)17(2,3)4/h5-9,11-12,16H,10H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole?
4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole has a molecular weight of 307.89 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-chloro-2-methyl-3-phenylpropyl)-1,3-thiazole is sourced from PubChem (CID 104846384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).