[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C18H19ClFN3O5S — CID 24979130

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)no1
InChIInChI=1S/C18H19ClFN3O5S/c1-9-6-15(23-28-9)22-18(26)11(3)29-8-16(24)27-10(2)17(25)21-14-5-4-12(20)7-13(14)19/h4-7,10-11H,8H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyJMUQPHLWFPJMHN-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.41
Rot. Bonds8

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 24979130) has the molecular formula C18H19ClFN3O5S and a molecular weight of 443.88 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID24979130
Molecular FormulaC18H19ClFN3O5S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)no1
InChIInChI=1S/C18H19ClFN3O5S/c1-9-6-15(23-28-9)22-18(26)11(3)29-8-16(24)27-10(2)17(25)21-14-5-4-12(20)7-13(14)19/h4-7,10-11H,8H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyJMUQPHLWFPJMHN-UHFFFAOYSA-N
XLogP3.41
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 24979130) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)no1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is JMUQPHLWFPJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O5S/c1-9-6-15(23-28-9)22-18(26)11(3)29-8-16(24)27-10(2)17(25)21-14-5-4-12(20)7-13(14)19/h4-7,10-11H,8H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 443.88 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 24979130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).