ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate

C13H13N3O3S — CID 169358237

IUPACethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccccc2NC(N)=S)n1
InChIInChI=1S/C13H13N3O3S/c1-2-18-12(17)10-7-19-11(15-10)8-5-3-4-6-9(8)16-13(14)20/h3-7H,2H2,1H3,(H3,14,16,20)
InChIKeyVAUMKAAZHABOER-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate

ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 169358237) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate
PubChem CID169358237
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Nameethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccccc2NC(N)=S)n1
InChIInChI=1S/C13H13N3O3S/c1-2-18-12(17)10-7-19-11(15-10)8-5-3-4-6-9(8)16-13(14)20/h3-7H,2H2,1H3,(H3,14,16,20)
InChIKeyVAUMKAAZHABOER-UHFFFAOYSA-N
XLogP2.17
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
CID 168539099
ethyl 2-(5-fluoro-2-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 142693900
ethyl 2-[4-(phenoxycarbonylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 164735405
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727
ethyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-oxazole-4-carboxylate
CID 71289099
2-(2-aminophenyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3674009
[2-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 169357373
benzyl 2-[4-(2-methoxyphenyl)phenyl]-1,3-oxazole-4-carboxylate
CID 46210451
octyl 2-phenyl-1,3-oxazole-4-carboxylate
CID 71458299
ethyl 2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-oxazole-4-carboxylate
CID 58296122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate (CID 169358237) is ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccccc2NC(N)=S)n1.
What is the InChIKey of ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is VAUMKAAZHABOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-18-12(17)10-7-19-11(15-10)8-5-3-4-6-9(8)16-13(14)20/h3-7H,2H2,1H3,(H3,14,16,20).
What are the key properties of ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 169358237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).