5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one

C83H95Cl2N5O10S5 — CID 161160589

IUPAC5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one
SMILESC#Cc1ccc(OCCCC(=O)Cc2ncc(C)s2)cc1Cl.Cc1cnc(CC(=O)CCCOc2cc(C)c(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(Cl)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C18H23NO2S.C17H16ClNO2S.C17H21NO2S.C16H18ClNO2S.C15H17NO2S/c1-12-8-17(9-13(2)15(12)4)21-7-5-6-16(20)10-18-19-11-14(3)22-18;1-3-13-6-7-15(10-16(13)18)21-8-4-5-14(20)9-17-19-11-12(2)22-17;1-12-6-7-16(9-13(12)2)20-8-4-5-15(19)10-17-18-11-14(3)21-17;1-11-8-14(5-6-15(11)17)20-7-3-4-13(19)9-16-18-10-12(2)21-16;1-12-11-16-15(19-12)10-13(17)6-5-9-18-14-7-3-2-4-8-14/h8-9,11H,5-7,10H2,1-4H3;1,6-7,10-11H,4-5,8-9H2,2H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-6,8,10H,3-4,7,9H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyUPWDOBMQZIFQPH-UHFFFAOYSA-N
MW1553.94 g/mol
LogP20.25
Rot. Bonds35

About 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one

5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one (PubChem CID 161160589) has the molecular formula C83H95Cl2N5O10S5 and a molecular weight of 1553.94 g/mol. Its IUPAC name is 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one
PubChem CID161160589
Molecular FormulaC83H95Cl2N5O10S5
Molecular Weight1553.94 g/mol
Exact Mass1551.51
IUPAC Name5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one
SMILESC#Cc1ccc(OCCCC(=O)Cc2ncc(C)s2)cc1Cl.Cc1cnc(CC(=O)CCCOc2cc(C)c(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(Cl)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C18H23NO2S.C17H16ClNO2S.C17H21NO2S.C16H18ClNO2S.C15H17NO2S/c1-12-8-17(9-13(2)15(12)4)21-7-5-6-16(20)10-18-19-11-14(3)22-18;1-3-13-6-7-15(10-16(13)18)21-8-4-5-14(20)9-17-19-11-12(2)22-17;1-12-6-7-16(9-13(12)2)20-8-4-5-15(19)10-17-18-11-14(3)21-17;1-11-8-14(5-6-15(11)17)20-7-3-4-13(19)9-16-18-10-12(2)21-16;1-12-11-16-15(19-12)10-13(17)6-5-9-18-14-7-3-2-4-8-14/h8-9,11H,5-7,10H2,1-4H3;1,6-7,10-11H,4-5,8-9H2,2H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-6,8,10H,3-4,7,9H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyUPWDOBMQZIFQPH-UHFFFAOYSA-N
XLogP20.25
TPSA195.95 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.94
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one?
The IUPAC name of 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one (CID 161160589) is 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one.
What is the SMILES notation for 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one?
The canonical SMILES for 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one is C#Cc1ccc(OCCCC(=O)Cc2ncc(C)s2)cc1Cl.Cc1cnc(CC(=O)CCCOc2cc(C)c(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(C)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccc(Cl)c(C)c2)s1.Cc1cnc(CC(=O)CCCOc2ccccc2)s1.
What is the InChIKey of 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one?
The InChIKey is UPWDOBMQZIFQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S.C17H16ClNO2S.C17H21NO2S.C16H18ClNO2S.C15H17NO2S/c1-12-8-17(9-13(2)15(12)4)21-7-5-6-16(20)10-18-19-11-14(3)22-18;1-3-13-6-7-15(10-16(13)18)21-8-4-5-14(20)9-17-19-11-12(2)22-17;1-12-6-7-16(9-13(12)2)20-8-4-5-15(19)10-17-18-11-14(3)21-17;1-11-8-14(5-6-15(11)17)20-7-3-4-13(19)9-16-18-10-12(2)21-16;1-12-11-16-15(19-12)10-13(17)6-5-9-18-14-7-3-2-4-8-14/h8-9,11H,5-7,10H2,1-4H3;1,6-7,10-11H,4-5,8-9H2,2H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-6,8,10H,3-4,7,9H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one?
5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one has a molecular weight of 1553.94 g/mol, XLogP of 20.25, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one is sourced from PubChem (CID 161160589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).