2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H19NO3S — CID 82154135

IUPAC2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(OCCCc2nc(C)c(C(=O)O)s2)cc1C
InChIInChI=1S/C16H19NO3S/c1-10-6-7-13(9-11(10)2)20-8-4-5-14-17-12(3)15(21-14)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyYVHGHJIEUUNOJO-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154135) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154135
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(OCCCc2nc(C)c(C(=O)O)s2)cc1C
InChIInChI=1S/C16H19NO3S/c1-10-6-7-13(9-11(10)2)20-8-4-5-14-17-12(3)15(21-14)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyYVHGHJIEUUNOJO-UHFFFAOYSA-N
XLogP3.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.78
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

2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969593

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82154135) is 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1ccc(OCCCc2nc(C)c(C(=O)O)s2)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YVHGHJIEUUNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-6-7-13(9-11(10)2)20-8-4-5-14-17-12(3)15(21-14)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).