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

C16H20N2O3S — CID 7161845

IUPACmethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H20N2O3S/c1-9(2)15(20)17-16-18(8-13(19)21-5)12-7-10(3)6-11(4)14(12)22-16/h6-7,9H,8H2,1-5H3/b17-16-
InChIKeyNXTLMHGHDQWMFK-MSUUIHNZSA-N
MW320.41 g/mol
LogP2.58
Rot. Bonds3

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

methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7161845) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7161845
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namemethyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H20N2O3S/c1-9(2)15(20)17-16-18(8-13(19)21-5)12-7-10(3)6-11(4)14(12)22-16/h6-7,9H,8H2,1-5H3/b17-16-
InChIKeyNXTLMHGHDQWMFK-MSUUIHNZSA-N
XLogP2.58
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 7161845) is methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NXTLMHGHDQWMFK-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-9(2)15(20)17-16-18(8-13(19)21-5)12-7-10(3)6-11(4)14(12)22-16/h6-7,9H,8H2,1-5H3/b17-16-.
What are the key properties of methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 320.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,7-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7161845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).