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

C10H9ClN2O3S — CID 103254641

IUPAC5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCc2ccc(Cl)s2)on1
InChIInChI=1S/C10H9ClN2O3S/c11-9-2-1-7(17-9)5-12-4-6-3-8(10(14)15)13-16-6/h1-3,12H,4-5H2,(H,14,15)
InChIKeyXKFNCMITARDKMS-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.38
Rot. Bonds5

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

5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103254641) has the molecular formula C10H9ClN2O3S and a molecular weight of 272.71 g/mol. Its IUPAC name is 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103254641
Molecular FormulaC10H9ClN2O3S
Molecular Weight272.71 g/mol
Exact Mass272.00
IUPAC Name5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCc2ccc(Cl)s2)on1
InChIInChI=1S/C10H9ClN2O3S/c11-9-2-1-7(17-9)5-12-4-6-3-8(10(14)15)13-16-6/h1-3,12H,4-5H2,(H,14,15)
InChIKeyXKFNCMITARDKMS-UHFFFAOYSA-N
XLogP2.38
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243727
5-[(pyridazin-3-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106896708
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
5-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243341
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
1-(5-chlorothiophen-2-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 61014211
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103238431
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103254641) is 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNCc2ccc(Cl)s2)on1.
What is the InChIKey of 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XKFNCMITARDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3S/c11-9-2-1-7(17-9)5-12-4-6-3-8(10(14)15)13-16-6/h1-3,12H,4-5H2,(H,14,15).
What are the key properties of 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 272.71 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103254641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).