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

C17H11ClFN3O3S — CID 4042186

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H11ClFN3O3S/c18-15-12(2-1-7-20-15)16(24)25-8-14(23)22-17-21-13(9-26-17)10-3-5-11(19)6-4-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyXXWSFUUDKIPCOZ-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-3-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4042186) 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-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID4042186
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-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H11ClFN3O3S/c18-15-12(2-1-7-20-15)16(24)25-8-14(23)22-17-21-13(9-26-17)10-3-5-11(19)6-4-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyXXWSFUUDKIPCOZ-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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Related Compounds

[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
Ethyl 2-[2-(6-chloropyridine-3-amido)-1,3-thiazol-4-yl]acetate
CID 2466542
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2587834
[2-[(3,5-Dichloro-6-methylpyridin-2-yl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8109567
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 2-chloropyridine-3-carboxylate
CID 2119757
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 6-chloropyridine-3-carboxylate
CID 24978738
Methyl 2-(2-(2-((5-chloropyridin-2-yl)amino)thiazol-4-yl)acetamido)benzoate
CID 49677992
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2395443

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4042186) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is XXWSFUUDKIPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3S/c18-15-12(2-1-7-20-15)16(24)25-8-14(23)22-17-21-13(9-26-17)10-3-5-11(19)6-4-10/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-3-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-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-3-carboxylate is sourced from PubChem (CID 4042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).