(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole

C16H16N2OS2 — CID 2123339

IUPAC(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NC[C@@H](CSc3ccccn3)S2)cc1
InChIInChI=1S/C16H16N2OS2/c1-19-13-7-5-12(6-8-13)16-18-10-14(21-16)11-20-15-4-2-3-9-17-15/h2-9,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyPJYUXQBTJUWYMR-AWEZNQCLSA-N
MW316.45 g/mol
LogP3.74
Rot. Bonds5

About (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole

(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole (PubChem CID 2123339) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole
PubChem CID2123339
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NC[C@@H](CSc3ccccn3)S2)cc1
InChIInChI=1S/C16H16N2OS2/c1-19-13-7-5-12(6-8-13)16-18-10-14(21-16)11-20-15-4-2-3-9-17-15/h2-9,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyPJYUXQBTJUWYMR-AWEZNQCLSA-N
XLogP3.74
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole (CID 2123339) is (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole is COc1ccc(C2=NC[C@@H](CSc3ccccn3)S2)cc1.
What is the InChIKey of (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is PJYUXQBTJUWYMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-19-13-7-5-12(6-8-13)16-18-10-14(21-16)11-20-15-4-2-3-9-17-15/h2-9,14H,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole?
(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 316.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 2123339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).