1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C16H19NO2S — CID 105108782

IUPAC1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCCCOc1ccc(C(=O)Cc2csc(C)n2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-4-9-19-15-7-5-13(6-8-15)16(18)10-14-11-20-12(2)17-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyRYFDNVPXHWRRSK-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.06
Rot. Bonds7

About 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 105108782) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID105108782
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCCCOc1ccc(C(=O)Cc2csc(C)n2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-4-9-19-15-7-5-13(6-8-15)16(18)10-14-11-20-12(2)17-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyRYFDNVPXHWRRSK-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 62799661
1-(4-iodophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979460
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 134049917
4-butoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3245366
1-(2-methyl-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 106754677
1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
CID 63409908
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
2-(2-methyl-1,3-thiazol-4-yl)-1-(4-propoxyphenyl)ethanol
CID 62799154
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
3-(4-ethylphenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108737351

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 105108782) is 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is CCCCOc1ccc(C(=O)Cc2csc(C)n2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is RYFDNVPXHWRRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-4-9-19-15-7-5-13(6-8-15)16(18)10-14-11-20-12(2)17-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 289.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 105108782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).