[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C15H14ClFN2O3S — CID 16519606

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)s1
InChIInChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-12-5-4-10(17)6-11(12)16/h4-6,8H,1-3H3,(H,19,20)
InChIKeyCNOYLUNAJZTYLJ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.74
Rot. Bonds4

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16519606) has the molecular formula C15H14ClFN2O3S and a molecular weight of 356.81 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID16519606
Molecular FormulaC15H14ClFN2O3S
Molecular Weight356.81 g/mol
Exact Mass356.04
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)s1
InChIInChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-12-5-4-10(17)6-11(12)16/h4-6,8H,1-3H3,(H,19,20)
InChIKeyCNOYLUNAJZTYLJ-UHFFFAOYSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 55476704
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801048
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737661
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578454
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507465
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16519606) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)s1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is CNOYLUNAJZTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-12-5-4-10(17)6-11(12)16/h4-6,8H,1-3H3,(H,19,20).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).