[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate

C13H13N3O3S — CID 23744803

IUPAC[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCC(OC(=O)c1cccc(N)c1)C(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O3S/c1-8(11(17)16-13-15-5-6-20-13)19-12(18)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyWYFQJOGSFRPXJO-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.91
Rot. Bonds4

About [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate

[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate (PubChem CID 23744803) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
PubChem CID23744803
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCC(OC(=O)c1cccc(N)c1)C(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O3S/c1-8(11(17)16-13-15-5-6-20-13)19-12(18)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyWYFQJOGSFRPXJO-UHFFFAOYSA-N
XLogP1.91
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943977
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23888061
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60665618
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23744805
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744818
2-phenoxy-N-(1,3-thiazol-2-yl)propanamide
CID 4279674
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
2-(2,3-dichlorophenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 43077311

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate (CID 23744803) is [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate is CC(OC(=O)c1cccc(N)c1)C(=O)Nc1nccs1.
What is the InChIKey of [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate?
The InChIKey is WYFQJOGSFRPXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(11(17)16-13-15-5-6-20-13)19-12(18)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3,(H,15,16,17).
What are the key properties of [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate?
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate has a molecular weight of 291.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 23744803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).