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

C28H27ClN2O3S — CID 155530795

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

tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155530795) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 155530795
• Molecular Formula: C28H27ClN2O3S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.14
• IUPAC Name: tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(Cc3ccccc3)cc2)c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C28H27ClN2O3S/c1-28(2,3)34-27(32)31-26-30-18-24(35-26)25(21-11-13-22(29)14-12-21)33-23-15-9-20(10-16-23)17-19-7-5-4-6-8-19/h4-16,18,25H,17H2,1-3H3,(H,30,31,32)
• InChIKey: CTJCDLQMNXNFAP-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 155530795) is tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2ccc(Cc3ccccc3)cc2)c2ccc(Cl)cc2)s1.

What is the InChIKey of tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is CTJCDLQMNXNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-28(2,3)34-27(32)31-26-30-18-24(35-26)25(21-11-13-22(29)14-12-21)33-23-15-9-20(10-16-23)17-19-7-5-4-6-8-19/h4-16,18,25H,17H2,1-3H3,(H,30,31,32).

What are the key properties of tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[5-[(4-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 507.06 g/mol, XLogP of 7.90, 7 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-benzylphenoxy)-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155530795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).