[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C17H11ClFN3O3S — CID 23859880

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H11ClFN3O3S/c18-14-7-11(5-6-20-14)16(24)25-8-15(23)22-17-21-13(9-26-17)10-1-3-12(19)4-2-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyXXRXUDDJABFGJC-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.79
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 23859880) has the molecular formula C17H11ClFN3O3S and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
PubChem CID23859880
Molecular FormulaC17H11ClFN3O3S
Molecular Weight391.81 g/mol
Exact Mass391.02
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H11ClFN3O3S/c18-14-7-11(5-6-20-14)16(24)25-8-15(23)22-17-21-13(9-26-17)10-1-3-12(19)4-2-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyXXRXUDDJABFGJC-UHFFFAOYSA-N
XLogP3.79
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 23859880) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is O=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is XXRXUDDJABFGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3S/c18-14-7-11(5-6-20-14)16(24)25-8-15(23)22-17-21-13(9-26-17)10-1-3-12(19)4-2-10/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23859880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).