1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate

C18H16N2O2S2 — CID 91646436

IUPAC1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cccnc2)cc1)c1nccs1
InChIInChI=1S/C18H16N2O2S2/c1-13(17-20-9-10-23-17)22-18(21)15-4-6-16(7-5-15)24-12-14-3-2-8-19-11-14/h2-11,13H,12H2,1H3
InChIKeySQTDVQXGAPVHRS-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.75
Rot. Bonds6

About 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate

1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate (PubChem CID 91646436) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate
PubChem CID91646436
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cccnc2)cc1)c1nccs1
InChIInChI=1S/C18H16N2O2S2/c1-13(17-20-9-10-23-17)22-18(21)15-4-6-16(7-5-15)24-12-14-3-2-8-19-11-14/h2-11,13H,12H2,1H3
InChIKeySQTDVQXGAPVHRS-UHFFFAOYSA-N
XLogP4.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
1-pyridin-3-ylethyl 4-(1,3-thiazol-2-ylsulfamoyl)benzoate
CID 71848758
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
CID 96564318
N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55877942
N-ethyl-N-(2-hydroxyethyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 110890200
[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
CID 99856884
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate?
The IUPAC name of 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate (CID 91646436) is 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate?
The canonical SMILES for 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate is CC(OC(=O)c1ccc(SCc2cccnc2)cc1)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate?
The InChIKey is SQTDVQXGAPVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-13(17-20-9-10-23-17)22-18(21)15-4-6-16(7-5-15)24-12-14-3-2-8-19-11-14/h2-11,13H,12H2,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate?
1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate has a molecular weight of 356.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 91646436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).