2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C21H21NO4S2 — CID 7362088

IUPAC2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOc1ccc(OCCOC(=O)c2ccccc2CSc2nc(C)cs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-13-27-21(22-15)28-14-16-5-3-4-6-19(16)20(23)26-12-11-25-18-9-7-17(24-2)8-10-18/h3-10,13H,11-12,14H2,1-2H3
InChIKeyKOAPICTWKNTMSZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.99
Rot. Bonds9

About 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 7362088) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID7362088
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOc1ccc(OCCOC(=O)c2ccccc2CSc2nc(C)cs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-13-27-21(22-15)28-14-16-5-3-4-6-19(16)20(23)26-12-11-25-18-9-7-17(24-2)8-10-18/h3-10,13H,11-12,14H2,1-2H3
InChIKeyKOAPICTWKNTMSZ-UHFFFAOYSA-N
XLogP4.99
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.99
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

(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362164
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18081010
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513087
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7679041
N-(4-methyl-1,3-thiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26362259
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362120
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513081
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 41148663

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 7362088) is 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is COc1ccc(OCCOC(=O)c2ccccc2CSc2nc(C)cs2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is KOAPICTWKNTMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-15-13-27-21(22-15)28-14-16-5-3-4-6-19(16)20(23)26-12-11-25-18-9-7-17(24-2)8-10-18/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 415.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7362088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).