1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C17H21NO3S — CID 4005972

IUPAC1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCCCCCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O
InChIInChI=1S/C17H21NO3S/c1-3-4-5-6-12-7-13(15(20)8-14(12)19)16(21)9-17-18-11(2)10-22-17/h7-8,10,19-20H,3-6,9H2,1-2H3
InChIKeyNYTRGUAOIVDYFZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.02
Rot. Bonds7

About 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone

1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 4005972) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID4005972
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCCCCCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O
InChIInChI=1S/C17H21NO3S/c1-3-4-5-6-12-7-13(15(20)8-14(12)19)16(21)9-17-18-11(2)10-22-17/h7-8,10,19-20H,3-6,9H2,1-2H3
InChIKeyNYTRGUAOIVDYFZ-UHFFFAOYSA-N
XLogP4.02
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 4005972) is 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone is CCCCCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is NYTRGUAOIVDYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-4-5-6-12-7-13(15(20)8-14(12)19)16(21)9-17-18-11(2)10-22-17/h7-8,10,19-20H,3-6,9H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 319.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-pentylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 4005972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).