1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone

C18H16ClNOS — CID 58227437

IUPAC1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1cnc(C#Cc2cccc(Cl)c2)s1
InChIInChI=1S/C18H16ClNOS/c19-15-7-3-6-14(10-15)8-9-18-20-12-17(22-18)16(21)11-13-4-1-2-5-13/h3,6-7,10,12-13H,1-2,4-5,11H2
InChIKeyAYIGIPXVIVJRFR-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.96
Rot. Bonds3

About 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone

1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone (PubChem CID 58227437) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
PubChem CID58227437
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1cnc(C#Cc2cccc(Cl)c2)s1
InChIInChI=1S/C18H16ClNOS/c19-15-7-3-6-14(10-15)8-9-18-20-12-17(22-18)16(21)11-13-4-1-2-5-13/h3,6-7,10,12-13H,1-2,4-5,11H2
InChIKeyAYIGIPXVIVJRFR-UHFFFAOYSA-N
XLogP4.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone
CID 58227495
2-cyclopentyl-1-[2-[2-(2-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]ethanone
CID 58227503
[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 51355652
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 51354791
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227454
1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanone
CID 80531816
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone
CID 159137791
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
CID 53271603

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone (CID 58227437) is 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)c1cnc(C#Cc2cccc(Cl)c2)s1.
What is the InChIKey of 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone?
The InChIKey is AYIGIPXVIVJRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c19-15-7-3-6-14(10-15)8-9-18-20-12-17(22-18)16(21)11-13-4-1-2-5-13/h3,6-7,10,12-13H,1-2,4-5,11H2.
What are the key properties of 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone?
1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone has a molecular weight of 329.85 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone is sourced from PubChem (CID 58227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).