(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

C17H22N2O3S2 — CID 90594199

IUPAC(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2s1
InChIInChI=1S/C17H22N2O3S2/c1-4-16-18-14-6-5-12(7-15(14)23-16)17(20)19-8-13(9-19)24(21,22)10-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyXTTFQJJMSUMWCO-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.75
Rot. Bonds5

About (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (PubChem CID 90594199) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
PubChem CID90594199
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2s1
InChIInChI=1S/C17H22N2O3S2/c1-4-16-18-14-6-5-12(7-15(14)23-16)17(20)19-8-13(9-19)24(21,22)10-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyXTTFQJJMSUMWCO-UHFFFAOYSA-N
XLogP2.75
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (CID 90594199) is (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The canonical SMILES for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is CCc1nc2ccc(C(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2s1.
What is the InChIKey of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The InChIKey is XTTFQJJMSUMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-4-16-18-14-6-5-12(7-15(14)23-16)17(20)19-8-13(9-19)24(21,22)10-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3.
What are the key properties of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is sourced from PubChem (CID 90594199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).