3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid

C11H12N2O2S2 — CID 120913165

IUPAC3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1csc(-c2cccs2)n1
InChIInChI=1S/C11H12N2O2S2/c14-10(15)3-4-12-6-8-7-17-11(13-8)9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyPGHFHVJJOMRDNS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.44
Rot. Bonds6

About 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid

3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid (PubChem CID 120913165) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
PubChem CID120913165
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1csc(-c2cccs2)n1
InChIInChI=1S/C11H12N2O2S2/c14-10(15)3-4-12-6-8-7-17-11(13-8)9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyPGHFHVJJOMRDNS-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 82515813
5-phenyl-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]pentanoic acid
CID 120512015
3-methyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 111421916
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclohexanecarboxamide
CID 2738811
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 121495515
1-(oxan-3-yl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 119114246
2-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoic acid
CID 116889272
1-phenyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 2738760
N-[2-(ethylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119508736
N-cyclopropyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 27537384
N-[2-(methylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119503651
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163

Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid (CID 120913165) is 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid is O=C(O)CCNCc1csc(-c2cccs2)n1.
What is the InChIKey of 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid?
The InChIKey is PGHFHVJJOMRDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c14-10(15)3-4-12-6-8-7-17-11(13-8)9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid?
3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 120913165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).