[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate

C22H20ClFN2O4S — CID 42985080

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCC(=O)N(c1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H20ClFN2O4S/c1-13-10-16(23)8-9-20(13)30-14(2)21(28)29-11-17-12-31-22(25-17)26(15(3)27)19-7-5-4-6-18(19)24/h4-10,12,14H,11H2,1-3H3
InChIKeyVTIUMQHOBFDALG-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.44
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 42985080) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID42985080
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCC(=O)N(c1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H20ClFN2O4S/c1-13-10-16(23)8-9-20(13)30-14(2)21(28)29-11-17-12-31-22(25-17)26(15(3)27)19-7-5-4-6-18(19)24/h4-10,12,14H,11H2,1-3H3
InChIKeyVTIUMQHOBFDALG-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate with MolForge

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Related Compounds

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324725
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42989707
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889
N-[4-[(2-acetyl-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 112819000
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(3-chlorophenoxy)propanoate
CID 46793716
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate (CID 42985080) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate is CC(=O)N(c1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is VTIUMQHOBFDALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-13-10-16(23)8-9-20(13)30-14(2)21(28)29-11-17-12-31-22(25-17)26(15(3)27)19-7-5-4-6-18(19)24/h4-10,12,14H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 462.93 g/mol, XLogP of 5.44, 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-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 42985080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).