(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C21H21NO2S2 — CID 7362164

IUPAC(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1ccc(C)c(COC(=O)c2ccccc2CSc2nc(C)cs2)c1
InChIInChI=1S/C21H21NO2S2/c1-14-8-9-15(2)18(10-14)11-24-20(23)19-7-5-4-6-17(19)13-26-21-22-16(3)12-25-21/h4-10,12H,11,13H2,1-3H3
InChIKeyQECRQIOGJAQCMK-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.72
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 7362164) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID7362164
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1ccc(C)c(COC(=O)c2ccccc2CSc2nc(C)cs2)c1
InChIInChI=1S/C21H21NO2S2/c1-14-8-9-15(2)18(10-14)11-24-20(23)19-7-5-4-6-17(19)13-26-21-22-16(3)12-25-21/h4-10,12H,11,13H2,1-3H3
InChIKeyQECRQIOGJAQCMK-UHFFFAOYSA-N
XLogP5.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362088
(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
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 41148663
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7679041
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513081
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513087
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
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513127

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 7362164) is (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1ccc(C)c(COC(=O)c2ccccc2CSc2nc(C)cs2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is QECRQIOGJAQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-14-8-9-15(2)18(10-14)11-24-20(23)19-7-5-4-6-17(19)13-26-21-22-16(3)12-25-21/h4-10,12H,11,13H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 383.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7362164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).