tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate

C25H22BrClN2O3S — CID 142373076

IUPACtert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H22BrClN2O3S/c1-25(2,3)32-24(30)29-23-28-14-21(33-23)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30)
InChIKeyJLFGUNZRQAHEBN-UHFFFAOYSA-N
MW545.89 g/mol
LogP8.23
Rot. Bonds5

About tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 142373076) has the molecular formula C25H22BrClN2O3S and a molecular weight of 545.89 g/mol. Its IUPAC name is tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID142373076
Molecular FormulaC25H22BrClN2O3S
Molecular Weight545.89 g/mol
Exact Mass544.02
IUPAC Nametert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H22BrClN2O3S/c1-25(2,3)32-24(30)29-23-28-14-21(33-23)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30)
InChIKeyJLFGUNZRQAHEBN-UHFFFAOYSA-N
XLogP8.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 58.23
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-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 142373076) is tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1.
What is the InChIKey of tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is JLFGUNZRQAHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3S/c1-25(2,3)32-24(30)29-23-28-14-21(33-23)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 545.89 g/mol, XLogP of 8.23, 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-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 142373076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).