1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole

C24H29ClN2O2S — CID 176967825

IUPAC1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole
SMILESCCCC(=O)OC(CCC)c1ccc(Cl)c(C)c1.Cc1cc(-c2ccncc2)ns1
InChIInChI=1S/C15H21ClO2.C9H8N2S/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-7-6-9(11-12-7)8-2-4-10-5-3-8/h8-10,14H,4-7H2,1-3H3;2-6H,1H3
InChIKeyQFJLBMZHZGZLPV-UHFFFAOYSA-N
MW445.03 g/mol
LogP7.35
Rot. Bonds7

About 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole

1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole (PubChem CID 176967825) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole
PubChem CID176967825
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole
SMILESCCCC(=O)OC(CCC)c1ccc(Cl)c(C)c1.Cc1cc(-c2ccncc2)ns1
InChIInChI=1S/C15H21ClO2.C9H8N2S/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-7-6-9(11-12-7)8-2-4-10-5-3-8/h8-10,14H,4-7H2,1-3H3;2-6H,1H3
InChIKeyQFJLBMZHZGZLPV-UHFFFAOYSA-N
XLogP7.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole?
The IUPAC name of 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole (CID 176967825) is 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole is CCCC(=O)OC(CCC)c1ccc(Cl)c(C)c1.Cc1cc(-c2ccncc2)ns1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole?
The InChIKey is QFJLBMZHZGZLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2.C9H8N2S/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-7-6-9(11-12-7)8-2-4-10-5-3-8/h8-10,14H,4-7H2,1-3H3;2-6H,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole?
1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole has a molecular weight of 445.03 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole is sourced from PubChem (CID 176967825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).