ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate

C26H24FN3O5S — CID 68753123

IUPACethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1-c1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)cs1
InChIInChI=1S/C26H24FN3O5S/c1-4-33-22(31)13-17-9-5-6-11-19(17)25-28-21(14-36-25)24-23(15(2)30-35-24)29-26(32)34-16(3)18-10-7-8-12-20(18)27/h5-12,14,16H,4,13H2,1-3H3,(H,29,32)/t16-/m1/s1
InChIKeySYOORWFUWJOLSP-MRXNPFEDSA-N
MW509.56 g/mol
LogP6.33
Rot. Bonds8

About ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate

ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate (PubChem CID 68753123) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
PubChem CID68753123
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Nameethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1-c1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)cs1
InChIInChI=1S/C26H24FN3O5S/c1-4-33-22(31)13-17-9-5-6-11-19(17)25-28-21(14-36-25)24-23(15(2)30-35-24)29-26(32)34-16(3)18-10-7-8-12-20(18)27/h5-12,14,16H,4,13H2,1-3H3,(H,29,32)/t16-/m1/s1
InChIKeySYOORWFUWJOLSP-MRXNPFEDSA-N
XLogP6.33
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate (CID 68753123) is ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccccc1-c1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)cs1.
What is the InChIKey of ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?
The InChIKey is SYOORWFUWJOLSP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-4-33-22(31)13-17-9-5-6-11-19(17)25-28-21(14-36-25)24-23(15(2)30-35-24)29-26(32)34-16(3)18-10-7-8-12-20(18)27/h5-12,14,16H,4,13H2,1-3H3,(H,29,32)/t16-/m1/s1.
What are the key properties of ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?
ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate has a molecular weight of 509.56 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate is sourced from PubChem (CID 68753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).