3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one

C13H17NOS — CID 79817854

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one
SMILESCC(C)(C)c1csc(CC2=CC(=O)CC2)n1
InChIInChI=1S/C13H17NOS/c1-13(2,3)11-8-16-12(14-11)7-9-4-5-10(15)6-9/h6,8H,4-5,7H2,1-3H3
InChIKeyCIXVTJMHCLXCEC-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.27
Rot. Bonds2

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

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one (PubChem CID 79817854) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one
PubChem CID79817854
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one
SMILESCC(C)(C)c1csc(CC2=CC(=O)CC2)n1
InChIInChI=1S/C13H17NOS/c1-13(2,3)11-8-16-12(14-11)7-9-4-5-10(15)6-9/h6,8H,4-5,7H2,1-3H3
InChIKeyCIXVTJMHCLXCEC-UHFFFAOYSA-N
XLogP3.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one (CID 79817854) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one is CC(C)(C)c1csc(CC2=CC(=O)CC2)n1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one?
The InChIKey is CIXVTJMHCLXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2,3)11-8-16-12(14-11)7-9-4-5-10(15)6-9/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one has a molecular weight of 235.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 79817854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).