4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid

C13H14N2O3S — CID 82225738

IUPAC4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1ccc(-c2ncsc2C(=O)O)cc1N
InChIInChI=1S/C13H14N2O3S/c1-2-5-18-10-4-3-8(6-9(10)14)11-12(13(16)17)19-7-15-11/h3-4,6-7H,2,5,14H2,1H3,(H,16,17)
InChIKeyYCEIVFFFEQIAIA-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid

4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82225738) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82225738
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1ccc(-c2ncsc2C(=O)O)cc1N
InChIInChI=1S/C13H14N2O3S/c1-2-5-18-10-4-3-8(6-9(10)14)11-12(13(16)17)19-7-15-11/h3-4,6-7H,2,5,14H2,1H3,(H,16,17)
InChIKeyYCEIVFFFEQIAIA-UHFFFAOYSA-N
XLogP2.88
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133695
4-(3-amino-4-ethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226714
5-(4-propan-2-yl-1,3-thiazol-2-yl)-2-propoxyaniline
CID 82152400
4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82129354
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
CID 94935487
2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 54851688
5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-propoxyaniline
CID 82152278
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-propoxyaniline
CID 82152285
4-propoxybenzene-1,3-diamine
CID 69462115
methyl 3-amino-4-propoxybenzoate
CID 43380309
2-butoxy-5-phenylaniline
CID 54853554

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 82225738) is 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid is CCCOc1ccc(-c2ncsc2C(=O)O)cc1N.
What is the InChIKey of 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YCEIVFFFEQIAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-5-18-10-4-3-8(6-9(10)14)11-12(13(16)17)19-7-15-11/h3-4,6-7H,2,5,14H2,1H3,(H,16,17).
What are the key properties of 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid?
4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82225738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).