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

C22H22BrClN2O3S — CID 155531219

IUPACtert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(Br)cc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C22H22BrClN2O3S/c1-13-9-15(23)11-17(10-13)28-19(14-5-7-16(24)8-6-14)18-12-25-20(30-18)26-21(27)29-22(2,3)4/h5-12,19H,1-4H3,(H,25,26,27)
InChIKeyBWRKHWYZVNKCGT-UHFFFAOYSA-N
MW509.85 g/mol
LogP7.38
Rot. Bonds5

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

tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155531219) has the molecular formula C22H22BrClN2O3S and a molecular weight of 509.85 g/mol. Its IUPAC name is tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155531219
Molecular FormulaC22H22BrClN2O3S
Molecular Weight509.85 g/mol
Exact Mass508.02
IUPAC Nametert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(Br)cc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C22H22BrClN2O3S/c1-13-9-15(23)11-17(10-13)28-19(14-5-7-16(24)8-6-14)18-12-25-20(30-18)26-21(27)29-22(2,3)4/h5-12,19H,1-4H3,(H,25,26,27)
InChIKeyBWRKHWYZVNKCGT-UHFFFAOYSA-N
XLogP7.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.85
LogP ≤ 57.38
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-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 155531219) is tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is Cc1cc(Br)cc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is BWRKHWYZVNKCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3S/c1-13-9-15(23)11-17(10-13)28-19(14-5-7-16(24)8-6-14)18-12-25-20(30-18)26-21(27)29-22(2,3)4/h5-12,19H,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(3-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 509.85 g/mol, XLogP of 7.38, 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-bromo-5-methylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155531219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).