4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole

C13H18ClNS — CID 79816785

IUPAC4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CC2=CC(Cl)CC2)n1
InChIInChI=1S/C13H18ClNS/c1-13(2,3)11-8-16-12(15-11)7-9-4-5-10(14)6-9/h6,8,10H,4-5,7H2,1-3H3
InChIKeyWMMNLGHQYZCDRT-UHFFFAOYSA-N
MW255.81 g/mol
LogP4.31
Rot. Bonds2

About 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole

4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole (PubChem CID 79816785) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole
PubChem CID79816785
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CC2=CC(Cl)CC2)n1
InChIInChI=1S/C13H18ClNS/c1-13(2,3)11-8-16-12(15-11)7-9-4-5-10(14)6-9/h6,8,10H,4-5,7H2,1-3H3
InChIKeyWMMNLGHQYZCDRT-UHFFFAOYSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 79817749
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
CID 79816991
4-tert-butyl-2-[(2-chlorocyclohexyl)methyl]-1,3-thiazole
CID 79816559
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-N,2-dimethylpropan-1-amine
CID 83149488
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentyl]methanamine
CID 81010240
2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 106471592
4-tert-butyl-2-[(6-chloro-4,5-dimethylpyridazin-3-yl)methyl]-1,3-thiazole
CID 79817756
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one
CID 106468815
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-ethylcyclohexan-1-amine
CID 79032529
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methylethanamine
CID 105015844
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N,3-dimethylcyclopentan-1-amine
CID 116539038

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole (CID 79816785) is 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole is CC(C)(C)c1csc(CC2=CC(Cl)CC2)n1.
What is the InChIKey of 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole?
The InChIKey is WMMNLGHQYZCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-13(2,3)11-8-16-12(15-11)7-9-4-5-10(14)6-9/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole?
4-tert-butyl-2-[(3-chlorocyclopenten-1-yl)methyl]-1,3-thiazole has a molecular weight of 255.81 g/mol, XLogP of 4.31, 2 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-chlorocyclopenten-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 79816785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).