2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol

C14H14Cl2N2O3S — CID 143943589

IUPAC2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol
SMILESO=C(O)c1coc(CNC2CC2)n1.Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H10N2O3.C6H4Cl2S/c11-8(12)6-4-13-7(10-6)3-9-5-1-2-5;7-4-1-2-6(9)5(8)3-4/h4-5,9H,1-3H2,(H,11,12);1-3,9H
InChIKeySNWAVXXUPKPCLJ-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.91
Rot. Bonds4

About 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol

2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol (PubChem CID 143943589) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol.

Molecular Properties

Compound Name2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol
PubChem CID143943589
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Name2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol
SMILESO=C(O)c1coc(CNC2CC2)n1.Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H10N2O3.C6H4Cl2S/c11-8(12)6-4-13-7(10-6)3-9-5-1-2-5;7-4-1-2-6(9)5(8)3-4/h4-5,9H,1-3H2,(H,11,12);1-3,9H
InChIKeySNWAVXXUPKPCLJ-UHFFFAOYSA-N
XLogP3.91
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol?
The IUPAC name of 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol (CID 143943589) is 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol.
What is the SMILES notation for 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol?
The canonical SMILES for 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol is O=C(O)c1coc(CNC2CC2)n1.Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol?
The InChIKey is SNWAVXXUPKPCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C6H4Cl2S/c11-8(12)6-4-13-7(10-6)3-9-5-1-2-5;7-4-1-2-6(9)5(8)3-4/h4-5,9H,1-3H2,(H,11,12);1-3,9H.
What are the key properties of 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol?
2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol has a molecular weight of 361.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylamino)methyl]-1,3-oxazole-4-carboxylic acid;2,4-dichlorobenzenethiol is sourced from PubChem (CID 143943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).