tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate

C21H19Cl2FN2O3S — CID 155543108

IUPACtert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H19Cl2FN2O3S/c1-21(2,3)29-20(27)26-19-25-11-17(30-19)18(12-4-6-13(22)7-5-12)28-14-8-9-16(24)15(23)10-14/h4-11,18H,1-3H3,(H,25,26,27)
InChIKeyVOSZMKAVBJFFDP-UHFFFAOYSA-N
MW469.37 g/mol
LogP7.10
Rot. Bonds5

About tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155543108) has the molecular formula C21H19Cl2FN2O3S and a molecular weight of 469.37 g/mol. Its IUPAC name is tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155543108
Molecular FormulaC21H19Cl2FN2O3S
Molecular Weight469.37 g/mol
Exact Mass468.05
IUPAC Nametert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H19Cl2FN2O3S/c1-21(2,3)29-20(27)26-19-25-11-17(30-19)18(12-4-6-13(22)7-5-12)28-14-8-9-16(24)15(23)10-14/h4-11,18H,1-3H3,(H,25,26,27)
InChIKeyVOSZMKAVBJFFDP-UHFFFAOYSA-N
XLogP7.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 155543108) is tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2)s1.
What is the InChIKey of tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is VOSZMKAVBJFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3S/c1-21(2,3)29-20(27)26-19-25-11-17(30-19)18(12-4-6-13(22)7-5-12)28-14-8-9-16(24)15(23)10-14/h4-11,18H,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 469.37 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155543108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).