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

C28H27ClN2O4S — CID 155537770

IUPACtert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(OCc3ccccc3)cc2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C28H27ClN2O4S/c1-28(2,3)35-27(32)31-26-30-17-24(36-26)25(20-9-11-21(29)12-10-20)34-23-15-13-22(14-16-23)33-18-19-7-5-4-6-8-19/h4-17,25H,18H2,1-3H3,(H,30,31,32)
InChIKeyDSJKUCDBFGASKC-UHFFFAOYSA-N
MW523.05 g/mol
LogP7.89
Rot. Bonds8

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

tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155537770) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155537770
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Nametert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(OCc3ccccc3)cc2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C28H27ClN2O4S/c1-28(2,3)35-27(32)31-26-30-17-24(36-26)25(20-9-11-21(29)12-10-20)34-23-15-13-22(14-16-23)33-18-19-7-5-4-6-8-19/h4-17,25H,18H2,1-3H3,(H,30,31,32)
InChIKeyDSJKUCDBFGASKC-UHFFFAOYSA-N
XLogP7.89
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate (CID 155537770) is tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(OCc3ccccc3)cc2)c2ccc(Cl)cc2)s1.
What is the InChIKey of tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is DSJKUCDBFGASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-28(2,3)35-27(32)31-26-30-17-24(36-26)25(20-9-11-21(29)12-10-20)34-23-15-13-22(14-16-23)33-18-19-7-5-4-6-8-19/h4-17,25H,18H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 523.05 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-chlorophenyl)-(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155537770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).