[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C17H17FN2O3S — CID 7469097

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCCCC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H17FN2O3S/c1-2-9-19-17-20-14(11-24-17)16(22)23-10-3-4-15(21)12-5-7-13(18)8-6-12/h2,5-8,11H,1,3-4,9-10H2,(H,19,20)
InChIKeyPUWDEOYTVIFCCD-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.70
Rot. Bonds9

About [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7469097) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7469097
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCCCC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H17FN2O3S/c1-2-9-19-17-20-14(11-24-17)16(22)23-10-3-4-15(21)12-5-7-13(18)8-6-12/h2,5-8,11H,1,3-4,9-10H2,(H,19,20)
InChIKeyPUWDEOYTVIFCCD-UHFFFAOYSA-N
XLogP3.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7469097) is [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCCCC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PUWDEOYTVIFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-2-9-19-17-20-14(11-24-17)16(22)23-10-3-4-15(21)12-5-7-13(18)8-6-12/h2,5-8,11H,1,3-4,9-10H2,(H,19,20).
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7469097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).