[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

C20H16ClFN2O3S — CID 4791578

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1
InChIInChI=1S/C20H16ClFN2O3S/c1-12-5-7-13(8-6-12)23-17(25)9-18-24-14(11-28-18)10-27-20(26)19-15(21)3-2-4-16(19)22/h2-8,11H,9-10H2,1H3,(H,23,25)
InChIKeyOYWGLNPNUNKQCG-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.78
Rot. Bonds6

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (PubChem CID 4791578) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
PubChem CID4791578
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1
InChIInChI=1S/C20H16ClFN2O3S/c1-12-5-7-13(8-6-12)23-17(25)9-18-24-14(11-28-18)10-27-20(26)19-15(21)3-2-4-16(19)22/h2-8,11H,9-10H2,1H3,(H,23,25)
InChIKeyOYWGLNPNUNKQCG-UHFFFAOYSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 16277725
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 16282172
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
CID 24818322
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylbutanoate
CID 25162399
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 25162690
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
CID 2649320
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 25162517
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 16233241
Propyl 4-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}benzoate
CID 16014473
Ethyl 4-(2-(2-((4-fluorobenzyl)thio)thiazol-4-yl)acetamido)benzoate
CID 16899857
Methyl 4-(2-(2-((4-fluorobenzyl)thio)thiazol-4-yl)acetamido)benzoate
CID 16899858

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (CID 4791578) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The InChIKey is OYWGLNPNUNKQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c1-12-5-7-13(8-6-12)23-17(25)9-18-24-14(11-28-18)10-27-20(26)19-15(21)3-2-4-16(19)22/h2-8,11H,9-10H2,1H3,(H,23,25).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate has a molecular weight of 418.88 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 4791578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).