4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole

C11H16N2O2S — CID 70845679

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole
SMILESCC1OC(c2csc(N3CCC[C@@H]3C)n2)O1
InChIInChI=1S/C11H16N2O2S/c1-7-4-3-5-13(7)11-12-9(6-16-11)10-14-8(2)15-10/h6-8,10H,3-5H2,1-2H3/t7-,8?,10?/m0/s1
InChIKeyUCUYWWRSSUTKCE-JEUQWKINSA-N
MW240.33 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole

4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole (PubChem CID 70845679) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole
PubChem CID70845679
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole
SMILESCC1OC(c2csc(N3CCC[C@@H]3C)n2)O1
InChIInChI=1S/C11H16N2O2S/c1-7-4-3-5-13(7)11-12-9(6-16-11)10-14-8(2)15-10/h6-8,10H,3-5H2,1-2H3/t7-,8?,10?/m0/s1
InChIKeyUCUYWWRSSUTKCE-JEUQWKINSA-N
XLogP2.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole (CID 70845679) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole is CC1OC(c2csc(N3CCC[C@@H]3C)n2)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole?
The InChIKey is UCUYWWRSSUTKCE-JEUQWKINSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7-4-3-5-13(7)11-12-9(6-16-11)10-14-8(2)15-10/h6-8,10H,3-5H2,1-2H3/t7-,8?,10?/m0/s1.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole has a molecular weight of 240.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 70845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).