[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H15ClFN3O3S — CID 16519363

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cs1
InChIInChI=1S/C16H15ClFN3O3S/c1-3-6-19-16-21-13(8-25-16)15(23)24-9(2)14(22)20-12-5-4-10(18)7-11(12)17/h3-5,7-9H,1,6H2,2H3,(H,19,21)(H,20,22)
InChIKeyRCUNWYNJDSJWRL-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.72
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519363) has the molecular formula C16H15ClFN3O3S and a molecular weight of 383.83 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519363
Molecular FormulaC16H15ClFN3O3S
Molecular Weight383.83 g/mol
Exact Mass383.05
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cs1
InChIInChI=1S/C16H15ClFN3O3S/c1-3-6-19-16-21-13(8-25-16)15(23)24-9(2)14(22)20-12-5-4-10(18)7-11(12)17/h3-5,7-9H,1,6H2,2H3,(H,19,21)(H,20,22)
InChIKeyRCUNWYNJDSJWRL-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519363) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cs1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is RCUNWYNJDSJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3S/c1-3-6-19-16-21-13(8-25-16)15(23)24-9(2)14(22)20-12-5-4-10(18)7-11(12)17/h3-5,7-9H,1,6H2,2H3,(H,19,21)(H,20,22).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).