4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid

C16H19NO3S — CID 82227157

IUPAC4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(Cc2ccccc2OC)sc1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-4-8-12-15(16(18)19)21-14(17-12)10-11-7-5-6-9-13(11)20-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)
InChIKeyLOIOYSFBXWGMEW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.78
Rot. Bonds7

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

4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82227157) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82227157
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(Cc2ccccc2OC)sc1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-4-8-12-15(16(18)19)21-14(17-12)10-11-7-5-6-9-13(11)20-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)
InChIKeyLOIOYSFBXWGMEW-UHFFFAOYSA-N
XLogP3.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82428418
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
[2-[(2-methoxyphenyl)methyl]-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098962
2-(2-methoxyanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82065234
2-[(3-chloro-4-methoxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154226
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
2-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82428416
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 82227157) is 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is CCCCc1nc(Cc2ccccc2OC)sc1C(=O)O.
What is the InChIKey of 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LOIOYSFBXWGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-4-8-12-15(16(18)19)21-14(17-12)10-11-7-5-6-9-13(11)20-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19).
What are the key properties of 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).