5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid

C15H12N2O3S — CID 82154935

IUPAC5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
SMILESNc1cccc(-c2csc(Cc3ccc(C(=O)O)o3)n2)c1
InChIInChI=1S/C15H12N2O3S/c16-10-3-1-2-9(6-10)12-8-21-14(17-12)7-11-4-5-13(20-11)15(18)19/h1-6,8H,7,16H2,(H,18,19)
InChIKeyWGCKBLIFBDIJSW-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.27
Rot. Bonds4

About 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid

5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 82154935) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
PubChem CID82154935
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
SMILESNc1cccc(-c2csc(Cc3ccc(C(=O)O)o3)n2)c1
InChIInChI=1S/C15H12N2O3S/c16-10-3-1-2-9(6-10)12-8-21-14(17-12)7-11-4-5-13(20-11)15(18)19/h1-6,8H,7,16H2,(H,18,19)
InChIKeyWGCKBLIFBDIJSW-UHFFFAOYSA-N
XLogP3.27
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.27
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-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
CID 94761011
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817296
3-(2-benzyl-1,3-thiazol-4-yl)phenol
CID 22054946
[3-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152526
2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
benzene-1,3-diamine;furan-2,5-dicarboxylic acid
CID 175422690
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid (CID 82154935) is 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid is Nc1cccc(-c2csc(Cc3ccc(C(=O)O)o3)n2)c1.
What is the InChIKey of 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is WGCKBLIFBDIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-10-3-1-2-9(6-10)12-8-21-14(17-12)7-11-4-5-13(20-11)15(18)19/h1-6,8H,7,16H2,(H,18,19).
What are the key properties of 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid?
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82154935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).