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

C24H27ClN2O4S — CID 155557186

IUPACtert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCCc1ccc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-24(2,3)31-23(28)27-22-26-15-20(32-22)21(17-7-9-18(25)10-8-17)30-19-11-5-16(6-12-19)13-14-29-4/h5-12,15,21H,13-14H2,1-4H3,(H,26,27,28)
InChIKeyGCBMGXLXTGNDMS-UHFFFAOYSA-N
MW475.01 g/mol
LogP6.50
Rot. Bonds8

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

tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155557186) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155557186
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Nametert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCCc1ccc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-24(2,3)31-23(28)27-22-26-15-20(32-22)21(17-7-9-18(25)10-8-17)30-19-11-5-16(6-12-19)13-14-29-4/h5-12,15,21H,13-14H2,1-4H3,(H,26,27,28)
InChIKeyGCBMGXLXTGNDMS-UHFFFAOYSA-N
XLogP6.50
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 56.50
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-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate (CID 155557186) is tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate is COCCc1ccc(OC(c2ccc(Cl)cc2)c2cnc(NC(=O)OC(C)(C)C)s2)cc1.
What is the InChIKey of tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is GCBMGXLXTGNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-24(2,3)31-23(28)27-22-26-15-20(32-22)21(17-7-9-18(25)10-8-17)30-19-11-5-16(6-12-19)13-14-29-4/h5-12,15,21H,13-14H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(4-chlorophenyl)-[4-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 475.01 g/mol, XLogP of 6.50, 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-(2-methoxyethyl)phenoxy]methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155557186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).