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

C21H20BrClN2O3S — CID 155515595

IUPACtert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(Br)cc2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20BrClN2O3S/c1-21(2,3)28-20(26)25-19-24-12-17(29-19)18(13-4-8-15(23)9-5-13)27-16-10-6-14(22)7-11-16/h4-12,18H,1-3H3,(H,24,25,26)
InChIKeyXTFMNFVTLUHTKG-UHFFFAOYSA-N
MW495.83 g/mol
LogP7.07
Rot. Bonds5

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

tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155515595) has the molecular formula C21H20BrClN2O3S and a molecular weight of 495.83 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155515595
Molecular FormulaC21H20BrClN2O3S
Molecular Weight495.83 g/mol
Exact Mass494.01
IUPAC Nametert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(Br)cc2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20BrClN2O3S/c1-21(2,3)28-20(26)25-19-24-12-17(29-19)18(13-4-8-15(23)9-5-13)27-16-10-6-14(22)7-11-16/h4-12,18H,1-3H3,(H,24,25,26)
InChIKeyXTFMNFVTLUHTKG-UHFFFAOYSA-N
XLogP7.07
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 57.07
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-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 155515595) is tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(Br)cc2)c2ccc(Cl)cc2)s1.
What is the InChIKey of tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is XTFMNFVTLUHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O3S/c1-21(2,3)28-20(26)25-19-24-12-17(29-19)18(13-4-8-15(23)9-5-13)27-16-10-6-14(22)7-11-16/h4-12,18H,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 495.83 g/mol, XLogP of 7.07, 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-[(4-bromophenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155515595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).