5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C11H11ClN2O3S — CID 106036943

IUPAC5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCc2ccc(Cl)s2)on1
InChIInChI=1S/C11H11ClN2O3S/c12-10-2-1-8(18-10)3-4-13-6-7-5-9(11(15)16)14-17-7/h1-2,5,13H,3-4,6H2,(H,15,16)
InChIKeyRLVJYUYOTXPENI-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.42
Rot. Bonds6

About 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106036943) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106036943
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCc2ccc(Cl)s2)on1
InChIInChI=1S/C11H11ClN2O3S/c12-10-2-1-8(18-10)3-4-13-6-7-5-9(11(15)16)14-17-7/h1-2,5,13H,3-4,6H2,(H,15,16)
InChIKeyRLVJYUYOTXPENI-UHFFFAOYSA-N
XLogP2.42
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.42
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

5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103254641
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257001
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-oxazole-4-carboxylic acid
CID 106035152
5-amino-6-[2-(5-chlorothiophen-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114139636
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 106042979
5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106238420

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 106036943) is 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNCCc2ccc(Cl)s2)on1.
What is the InChIKey of 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RLVJYUYOTXPENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-10-2-1-8(18-10)3-4-13-6-7-5-9(11(15)16)14-17-7/h1-2,5,13H,3-4,6H2,(H,15,16).
What are the key properties of 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 286.74 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).