[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone

C18H16ClNO2S — CID 58227495

IUPAC[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(c1cnc(C#Cc2cccc(Cl)c2)s1)C1CCC(O)CC1
InChIInChI=1S/C18H16ClNO2S/c19-14-3-1-2-12(10-14)4-9-17-20-11-16(23-17)18(22)13-5-7-15(21)8-6-13/h1-3,10-11,13,15,21H,5-8H2
InChIKeyZPGTVNKPRXSMCE-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.93
Rot. Bonds2

About [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone

[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 58227495) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone
PubChem CID58227495
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(c1cnc(C#Cc2cccc(Cl)c2)s1)C1CCC(O)CC1
InChIInChI=1S/C18H16ClNO2S/c19-14-3-1-2-12(10-14)4-9-17-20-11-16(23-17)18(22)13-5-7-15(21)8-6-13/h1-3,10-11,13,15,21H,5-8H2
InChIKeyZPGTVNKPRXSMCE-UHFFFAOYSA-N
XLogP3.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone?
The IUPAC name of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone (CID 58227495) is [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone is O=C(c1cnc(C#Cc2cccc(Cl)c2)s1)C1CCC(O)CC1.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone?
The InChIKey is ZPGTVNKPRXSMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c19-14-3-1-2-12(10-14)4-9-17-20-11-16(23-17)18(22)13-5-7-15(21)8-6-13/h1-3,10-11,13,15,21H,5-8H2.
What are the key properties of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone?
[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 345.85 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 58227495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).