ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

C17H22N2O3S — CID 7161821

IUPACethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-13-8-11(4)7-12(5)15(13)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-
InChIKeyBAGPCJZQHFPGMY-ZCXUNETKSA-N
MW334.44 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7161821) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7161821
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-13-8-11(4)7-12(5)15(13)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-
InChIKeyBAGPCJZQHFPGMY-ZCXUNETKSA-N
XLogP2.97
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 7161821) is ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BAGPCJZQHFPGMY-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-13-8-11(4)7-12(5)15(13)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 334.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7161821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).