methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate

C28H24ClFN2O4S — CID 78057800

IUPACmethyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)cc1F
InChIInChI=1S/C28H24ClFN2O4S/c1-16-26(31-28(34)36-17(2)22-6-4-5-7-23(22)29)27(37-32-16)19-10-8-18(9-11-19)20-12-13-21(24(30)14-20)15-25(33)35-3/h4-14,17H,15H2,1-3H3,(H,31,34)
InChIKeyGVMQXKGIOMUFKF-UHFFFAOYSA-N
MW539.03 g/mol
LogP7.60
Rot. Bonds7

About methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate

methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate (PubChem CID 78057800) has the molecular formula C28H24ClFN2O4S and a molecular weight of 539.03 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
PubChem CID78057800
Molecular FormulaC28H24ClFN2O4S
Molecular Weight539.03 g/mol
Exact Mass538.11
IUPAC Namemethyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)cc1F
InChIInChI=1S/C28H24ClFN2O4S/c1-16-26(31-28(34)36-17(2)22-6-4-5-7-23(22)29)27(37-32-16)19-10-8-18(9-11-19)20-12-13-21(24(30)14-20)15-25(33)35-3/h4-14,17H,15H2,1-3H3,(H,31,34)
InChIKeyGVMQXKGIOMUFKF-UHFFFAOYSA-N
XLogP7.60
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate (CID 78057800) is methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)cc1F.
What is the InChIKey of methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate?
The InChIKey is GVMQXKGIOMUFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O4S/c1-16-26(31-28(34)36-17(2)22-6-4-5-7-23(22)29)27(37-32-16)19-10-8-18(9-11-19)20-12-13-21(24(30)14-20)15-25(33)35-3/h4-14,17H,15H2,1-3H3,(H,31,34).
What are the key properties of methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate?
methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate has a molecular weight of 539.03 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 78057800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).