2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

C21H19NO5S — CID 43056522

IUPAC2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCCOC(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C21H19NO5S/c1-15-7-9-17(10-8-15)27-13-19-22-18(14-28-19)21(24)26-12-11-25-20(23)16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
InChIKeyNNFRMNDYUHILDI-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.04
Rot. Bonds8

About 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 43056522) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID43056522
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCCOC(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C21H19NO5S/c1-15-7-9-17(10-8-15)27-13-19-22-18(14-28-19)21(24)26-12-11-25-20(23)16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
InChIKeyNNFRMNDYUHILDI-UHFFFAOYSA-N
XLogP4.04
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate
CID 166376534
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648475
[4-[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115159
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46649164
N-(2-amino-2-oxoethyl)-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 56809028
ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821817
(4-methylphenoxy)methyl benzoate
CID 10444404

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 43056522) is 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)OCCOC(=O)c3ccccc3)cs2)cc1.
What is the InChIKey of 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NNFRMNDYUHILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-15-7-9-17(10-8-15)27-13-19-22-18(14-28-19)21(24)26-12-11-25-20(23)16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3.
What are the key properties of 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 43056522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).