[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate

C22H20ClFN2O4S — CID 41383588

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate
SMILESCC(=O)N(c1nc(COC(=O)COc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H20ClFN2O4S/c1-13-8-14(2)21(19(23)9-13)26(15(3)27)22-25-17(12-31-22)10-30-20(28)11-29-18-6-4-16(24)5-7-18/h4-9,12H,10-11H2,1-3H3
InChIKeyJWERCEWRNMWQHD-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.36
Rot. Bonds7

About [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate (PubChem CID 41383588) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate
PubChem CID41383588
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate
SMILESCC(=O)N(c1nc(COC(=O)COc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H20ClFN2O4S/c1-13-8-14(2)21(19(23)9-13)26(15(3)27)22-25-17(12-31-22)10-30-20(28)11-29-18-6-4-16(24)5-7-18/h4-9,12H,10-11H2,1-3H3
InChIKeyJWERCEWRNMWQHD-UHFFFAOYSA-N
XLogP5.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate with MolForge

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Related Compounds

[2-(N-[4-(4-fluorophenyl)thiazol-2-yl]-4-octoxy-anilino)-2-oxo-ethyl] acetate
CID 24896020
2-(4-chlorophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-N-phenylpropanamide
CID 2554513
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate
CID 7791256
[2-(4-Methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
CID 7842163
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-phenoxyacetate
CID 7980194
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(4-fluorophenoxy)propanoate
CID 8335799
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-(4-fluorophenoxy)propanoate
CID 8335802
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-methylphenoxy)acetate
CID 8704748
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(3-fluorophenoxy)acetate
CID 8913903
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
CID 9140090
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
CID 9140091
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 16513490

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate (CID 41383588) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate is CC(=O)N(c1nc(COC(=O)COc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate?
The InChIKey is JWERCEWRNMWQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-13-8-14(2)21(19(23)9-13)26(15(3)27)22-25-17(12-31-22)10-30-20(28)11-29-18-6-4-16(24)5-7-18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate has a molecular weight of 462.93 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 41383588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).