(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone

C15H21NO2S — CID 122331547

IUPAC(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCSC2C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-4-10-18-14-7-5-13(6-8-14)15(17)16-9-11-19-12(16)2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyXGKKIVAOOFRCSU-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.40
Rot. Bonds5

About (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone

(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone (PubChem CID 122331547) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
PubChem CID122331547
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCSC2C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-4-10-18-14-7-5-13(6-8-14)15(17)16-9-11-19-12(16)2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyXGKKIVAOOFRCSU-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-thiazolidin-3-yl)-(4-phenoxyphenyl)methanone
CID 122331716
(4-butoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330603
(4-bromophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331900
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-pentoxyphenyl)methanone
CID 122345724
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 102787971
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
(4-butoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910772
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
(3,4-difluorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331652
(4-butoxyphenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375601
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone (CID 122331547) is (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone is CCCCOc1ccc(C(=O)N2CCSC2C)cc1.
What is the InChIKey of (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone?
The InChIKey is XGKKIVAOOFRCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-4-10-18-14-7-5-13(6-8-14)15(17)16-9-11-19-12(16)2/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone?
(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone has a molecular weight of 279.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 122331547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).