ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate

C29H27FN2O5S — CID 68751079

About ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate (PubChem CID 68751079) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate
• PubChem CID: 68751079
• Molecular Formula: C29H27FN2O5S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.16
• IUPAC Name: ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(Sc2ccc(-c3onc(C)c3N(C(=O)OCC)c3ccccc3F)cc2)cc1
• InChI: InChI=1S/C29H27FN2O5S/c1-4-35-26(33)18-20-10-14-22(15-11-20)38-23-16-12-21(13-17-23)28-27(19(3)31-37-28)32(29(34)36-5-2)25-9-7-6-8-24(25)30/h6-17H,4-5,18H2,1-3H3
• InChIKey: KVOYIFASGBIGJL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate (CID 68751079) is ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2ccc(-c3onc(C)c3N(C(=O)OCC)c3ccccc3F)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate?

The InChIKey is KVOYIFASGBIGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-4-35-26(33)18-20-10-14-22(15-11-20)38-23-16-12-21(13-17-23)28-27(19(3)31-37-28)32(29(34)36-5-2)25-9-7-6-8-24(25)30/h6-17H,4-5,18H2,1-3H3.

What are the key properties of ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate?

ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate has a molecular weight of 534.61 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 68751079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).