[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate

C20H17ClN2O4S — CID 44764331

IUPAC[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nc(C(=O)NCCOc2ccccc2Cl)cs1)c1ccccc1
InChIInChI=1S/C20H17ClN2O4S/c21-15-8-4-5-9-17(15)26-11-10-22-19(24)16-13-28-18(23-16)12-27-20(25)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,24)
InChIKeyUZTOSKFBUWRINP-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.96
Rot. Bonds8

About [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate

[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate (PubChem CID 44764331) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate
PubChem CID44764331
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nc(C(=O)NCCOc2ccccc2Cl)cs1)c1ccccc1
InChIInChI=1S/C20H17ClN2O4S/c21-15-8-4-5-9-17(15)26-11-10-22-19(24)16-13-28-18(23-16)12-27-20(25)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,24)
InChIKeyUZTOSKFBUWRINP-UHFFFAOYSA-N
XLogP3.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106176
N-butan-2-yl-2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003169
3,4-dichloro-N-[2-(2-chlorophenoxy)ethyl]benzamide
CID 113099351
2-[(2,6-dimethoxyphenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46003443
N-[2-(2-chlorophenoxy)ethyl]-4-fluorobenzamide
CID 99711043
2-(2-aminoethyl)-N-[2-(3-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623809
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643
N-[2-(2-methylphenoxy)ethyl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 87031750
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
2-(2-aminoethyl)-N-[2-(2-chlorophenoxy)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120618974
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate (CID 44764331) is [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate is O=C(OCc1nc(C(=O)NCCOc2ccccc2Cl)cs1)c1ccccc1.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate?
The InChIKey is UZTOSKFBUWRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-15-8-4-5-9-17(15)26-11-10-22-19(24)16-13-28-18(23-16)12-27-20(25)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,24).
What are the key properties of [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate?
[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate has a molecular weight of 416.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate is sourced from PubChem (CID 44764331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).