5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole

C18H24N2O2S2 — CID 163867446

IUPAC5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole
SMILESCC(C)N1CC(c2ncc(-c3ccc(CCS(C)(=O)=O)cc3)s2)C1
InChIInChI=1S/C18H24N2O2S2/c1-13(2)20-11-16(12-20)18-19-10-17(23-18)15-6-4-14(5-7-15)8-9-24(3,21)22/h4-7,10,13,16H,8-9,11-12H2,1-3H3
InChIKeyPDECICBNWYEQPJ-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.20
Rot. Bonds6

About 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole

5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole (PubChem CID 163867446) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole
PubChem CID163867446
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole
SMILESCC(C)N1CC(c2ncc(-c3ccc(CCS(C)(=O)=O)cc3)s2)C1
InChIInChI=1S/C18H24N2O2S2/c1-13(2)20-11-16(12-20)18-19-10-17(23-18)15-6-4-14(5-7-15)8-9-24(3,21)22/h4-7,10,13,16H,8-9,11-12H2,1-3H3
InChIKeyPDECICBNWYEQPJ-UHFFFAOYSA-N
XLogP3.20
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole?
The IUPAC name of 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole (CID 163867446) is 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole.
What is the SMILES notation for 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole?
The canonical SMILES for 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole is CC(C)N1CC(c2ncc(-c3ccc(CCS(C)(=O)=O)cc3)s2)C1.
What is the InChIKey of 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole?
The InChIKey is PDECICBNWYEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13(2)20-11-16(12-20)18-19-10-17(23-18)15-6-4-14(5-7-15)8-9-24(3,21)22/h4-7,10,13,16H,8-9,11-12H2,1-3H3.
What are the key properties of 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole?
5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole has a molecular weight of 364.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylsulfonylethyl)phenyl]-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole is sourced from PubChem (CID 163867446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).