ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate

C16H20N2O3S — CID 7161820

IUPACethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H20N2O3S/c1-5-13(19)17-16-18(9-14(20)21-6-2)12-8-10(3)7-11(4)15(12)22-16/h7-8H,5-6,9H2,1-4H3/b17-16-
InChIKeyKEKVLLPRWCCSGO-MSUUIHNZSA-N
MW320.41 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate

ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 7161820) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID7161820
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H20N2O3S/c1-5-13(19)17-16-18(9-14(20)21-6-2)12-8-10(3)7-11(4)15(12)22-16/h7-8H,5-6,9H2,1-4H3/b17-16-
InChIKeyKEKVLLPRWCCSGO-MSUUIHNZSA-N
XLogP2.72
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.72
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-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (CID 7161820) is ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1/c(=N/C(=O)CC)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is KEKVLLPRWCCSGO-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-5-13(19)17-16-18(9-14(20)21-6-2)12-8-10(3)7-11(4)15(12)22-16/h7-8H,5-6,9H2,1-4H3/b17-16-.
What are the key properties of ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 320.41 g/mol, XLogP of 2.72, 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-propanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 7161820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).