[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C18H12Cl2FN3O3S — CID 2095406

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H12Cl2FN3O3S/c19-10-5-12(16(22)13(20)6-10)17(26)27-7-15(25)24-18-23-14(8-28-18)9-1-3-11(21)4-2-9/h1-6,8H,7,22H2,(H,23,24,25)
InChIKeyHFLGLHYMUIIPKG-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.63
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2095406) has the molecular formula C18H12Cl2FN3O3S and a molecular weight of 440.28 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2095406
Molecular FormulaC18H12Cl2FN3O3S
Molecular Weight440.28 g/mol
Exact Mass439.00
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H12Cl2FN3O3S/c19-10-5-12(16(22)13(20)6-10)17(26)27-7-15(25)24-18-23-14(8-28-18)9-1-3-11(21)4-2-9/h1-6,8H,7,22H2,(H,23,24,25)
InChIKeyHFLGLHYMUIIPKG-UHFFFAOYSA-N
XLogP4.63
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,4-dichloro-5-sulfamoylbenzoate
CID 25048656
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23987147
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 23768958
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate
CID 2409334
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606412
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4692630
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18204805
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661242
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2535816

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2095406) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is HFLGLHYMUIIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN3O3S/c19-10-5-12(16(22)13(20)6-10)17(26)27-7-15(25)24-18-23-14(8-28-18)9-1-3-11(21)4-2-9/h1-6,8H,7,22H2,(H,23,24,25).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 440.28 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 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-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2095406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).