2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole

C17H20N4O2S2 — CID 163346496

IUPAC2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
SMILESCCc1nccn1CC1CN(c2nc3c(S(C)(=O)=O)cccc3s2)C1
InChIInChI=1S/C17H20N4O2S2/c1-3-15-18-7-8-20(15)9-12-10-21(11-12)17-19-16-13(24-17)5-4-6-14(16)25(2,22)23/h4-8,12H,3,9-11H2,1-2H3
InChIKeyPVSQPPQQRMESDP-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.60
Rot. Bonds5

About 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole

2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole (PubChem CID 163346496) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
PubChem CID163346496
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
SMILESCCc1nccn1CC1CN(c2nc3c(S(C)(=O)=O)cccc3s2)C1
InChIInChI=1S/C17H20N4O2S2/c1-3-15-18-7-8-20(15)9-12-10-21(11-12)17-19-16-13(24-17)5-4-6-14(16)25(2,22)23/h4-8,12H,3,9-11H2,1-2H3
InChIKeyPVSQPPQQRMESDP-UHFFFAOYSA-N
XLogP2.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole (CID 163346496) is 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole is CCc1nccn1CC1CN(c2nc3c(S(C)(=O)=O)cccc3s2)C1.
What is the InChIKey of 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The InChIKey is PVSQPPQQRMESDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-3-15-18-7-8-20(15)9-12-10-21(11-12)17-19-16-13(24-17)5-4-6-14(16)25(2,22)23/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole has a molecular weight of 376.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-4-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 163346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).