(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C20H19NO2S2 — CID 18206166

IUPAC(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCc1cc(C)cc(COC(=O)c2ccccc2SCc2cscn2)c1
InChIInChI=1S/C20H19NO2S2/c1-14-7-15(2)9-16(8-14)10-23-20(22)18-5-3-4-6-19(18)25-12-17-11-24-13-21-17/h3-9,11,13H,10,12H2,1-2H3
InChIKeyUCRMPRAJOZEHSN-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.41
Rot. Bonds6

About (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18206166) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18206166
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCc1cc(C)cc(COC(=O)c2ccccc2SCc2cscn2)c1
InChIInChI=1S/C20H19NO2S2/c1-14-7-15(2)9-16(8-14)10-23-20(22)18-5-3-4-6-19(18)25-12-17-11-24-13-21-17/h3-9,11,13H,10,12H2,1-2H3
InChIKeyUCRMPRAJOZEHSN-UHFFFAOYSA-N
XLogP5.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538051
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33235826
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18208639
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 46562684
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18206166) is (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is Cc1cc(C)cc(COC(=O)c2ccccc2SCc2cscn2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is UCRMPRAJOZEHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-14-7-15(2)9-16(8-14)10-23-20(22)18-5-3-4-6-19(18)25-12-17-11-24-13-21-17/h3-9,11,13H,10,12H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 369.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18206166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).