[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

C21H18ClFN2O3S — CID 2365191

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H18ClFN2O3S/c1-12-3-5-14(6-4-12)21-18(29-13(2)24-21)10-20(27)28-11-19(26)25-15-7-8-17(23)16(22)9-15/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyABRVTTYHYYPKIL-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.94
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 2365191) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
PubChem CID2365191
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H18ClFN2O3S/c1-12-3-5-14(6-4-12)21-18(29-13(2)24-21)10-20(27)28-11-19(26)25-15-7-8-17(23)16(22)9-15/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyABRVTTYHYYPKIL-UHFFFAOYSA-N
XLogP4.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (CID 2365191) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is ABRVTTYHYYPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-12-3-5-14(6-4-12)21-18(29-13(2)24-21)10-20(27)28-11-19(26)25-15-7-8-17(23)16(22)9-15/h3-9H,10-11H2,1-2H3,(H,25,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 432.90 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 2365191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).