4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane

C18H25NO3S — CID 143933460

IUPAC4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
SMILESCC.CCCCOc1ccc(Cc2nc(C)sc2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S.C2H6/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-15(16(18)19)21-11(2)17-14;1-2/h5-8H,3-4,9-10H2,1-2H3,(H,18,19);1-2H3
InChIKeyKEIZBJIUDCQSLI-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.95
Rot. Bonds7

About 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane

4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane (PubChem CID 143933460) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
PubChem CID143933460
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
SMILESCC.CCCCOc1ccc(Cc2nc(C)sc2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S.C2H6/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-15(16(18)19)21-11(2)17-14;1-2/h5-8H,3-4,9-10H2,1-2H3,(H,18,19);1-2H3
InChIKeyKEIZBJIUDCQSLI-UHFFFAOYSA-N
XLogP4.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969593
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
4-[(4-butoxyphenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44625314
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane?
The IUPAC name of 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane (CID 143933460) is 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane.
What is the SMILES notation for 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane?
The canonical SMILES for 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane is CC.CCCCOc1ccc(Cc2nc(C)sc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane?
The InChIKey is KEIZBJIUDCQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S.C2H6/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-15(16(18)19)21-11(2)17-14;1-2/h5-8H,3-4,9-10H2,1-2H3,(H,18,19);1-2H3.
What are the key properties of 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane?
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane has a molecular weight of 335.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane is sourced from PubChem (CID 143933460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).