methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate

C24H16ClF3N2O4S — CID 67784394

IUPACmethyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1-c1cc(-c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)on1
InChIInChI=1S/C24H16ClF3N2O4S/c1-32-12-17(23(31)33-2)15-5-3-4-6-16(15)18-11-19(34-30-18)22-29-21(24(26,27)28)20(35-22)13-7-9-14(25)10-8-13/h3-12H,1-2H3
InChIKeyQJYGILSMRDBJBG-UHFFFAOYSA-N
MW520.92 g/mol
LogP6.96
Rot. Bonds6

About methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67784394) has the molecular formula C24H16ClF3N2O4S and a molecular weight of 520.92 g/mol. Its IUPAC name is methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate
PubChem CID67784394
Molecular FormulaC24H16ClF3N2O4S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Namemethyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1-c1cc(-c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)on1
InChIInChI=1S/C24H16ClF3N2O4S/c1-32-12-17(23(31)33-2)15-5-3-4-6-16(15)18-11-19(34-30-18)22-29-21(24(26,27)28)20(35-22)13-7-9-14(25)10-8-13/h3-12H,1-2H3
InChIKeyQJYGILSMRDBJBG-UHFFFAOYSA-N
XLogP6.96
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate (CID 67784394) is methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1-c1cc(-c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)on1.
What is the InChIKey of methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is QJYGILSMRDBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O4S/c1-32-12-17(23(31)33-2)15-5-3-4-6-16(15)18-11-19(34-30-18)22-29-21(24(26,27)28)20(35-22)13-7-9-14(25)10-8-13/h3-12H,1-2H3.
What are the key properties of methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 520.92 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67784394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).