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

C15H13ClFN3O3S — CID 16519426

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C15H13ClFN3O3S/c1-2-5-18-15-20-12(8-24-15)14(22)23-7-13(21)19-9-3-4-11(17)10(16)6-9/h2-4,6,8H,1,5,7H2,(H,18,20)(H,19,21)
InChIKeyRKMLIJJJRSEABH-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.33
Rot. Bonds7

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519426) has the molecular formula C15H13ClFN3O3S and a molecular weight of 369.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519426
Molecular FormulaC15H13ClFN3O3S
Molecular Weight369.81 g/mol
Exact Mass369.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C15H13ClFN3O3S/c1-2-5-18-15-20-12(8-24-15)14(22)23-7-13(21)19-9-3-4-11(17)10(16)6-9/h2-4,6,8H,1,5,7H2,(H,18,20)(H,19,21)
InChIKeyRKMLIJJJRSEABH-UHFFFAOYSA-N
XLogP3.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687075
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519309
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 8892249
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519381
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519439
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519426) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cs1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is RKMLIJJJRSEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O3S/c1-2-5-18-15-20-12(8-24-15)14(22)23-7-13(21)19-9-3-4-11(17)10(16)6-9/h2-4,6,8H,1,5,7H2,(H,18,20)(H,19,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).