2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid

C13H16N2O2S2 — CID 82894965

IUPAC2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
SMILESCCC(NCc1ccc(CC(=O)O)s1)c1nccs1
InChIInChI=1S/C13H16N2O2S2/c1-2-11(13-14-5-6-18-13)15-8-10-4-3-9(19-10)7-12(16)17/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyMRQQDBLQPTWPHL-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.07
Rot. Bonds7

About 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894965) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894965
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
SMILESCCC(NCc1ccc(CC(=O)O)s1)c1nccs1
InChIInChI=1S/C13H16N2O2S2/c1-2-11(13-14-5-6-18-13)15-8-10-4-3-9(19-10)7-12(16)17/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyMRQQDBLQPTWPHL-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 107862137
2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82895030
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 77045231
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 64509268
N-[(2-cyclopropylphenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79888731
3-[[1-(1,3-thiazol-2-yl)propylamino]methyl]pentan-3-ol
CID 104578211

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid (CID 82894965) is 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid is CCC(NCc1ccc(CC(=O)O)s1)c1nccs1.
What is the InChIKey of 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is MRQQDBLQPTWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-11(13-14-5-6-18-13)15-8-10-4-3-9(19-10)7-12(16)17/h3-6,11,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 296.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).