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

C15H18N2O3S — CID 5310191

IUPACmethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCC(=O)/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OC
InChIInChI=1S/C15H18N2O3S/c1-5-12(18)16-15-17(8-13(19)20-4)11-7-9(2)6-10(3)14(11)21-15/h6-7H,5,8H2,1-4H3/b16-15-
InChIKeyMIGBOVDDOJXCAD-NXVVXOECSA-N
MW306.39 g/mol
LogP2.33
Rot. Bonds3

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

methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 5310191) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID5310191
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCC(=O)/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OC
InChIInChI=1S/C15H18N2O3S/c1-5-12(18)16-15-17(8-13(19)20-4)11-7-9(2)6-10(3)14(11)21-15/h6-7H,5,8H2,1-4H3/b16-15-
InChIKeyMIGBOVDDOJXCAD-NXVVXOECSA-N
XLogP2.33
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (CID 5310191) is methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate is CCC(=O)/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is MIGBOVDDOJXCAD-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-5-12(18)16-15-17(8-13(19)20-4)11-7-9(2)6-10(3)14(11)21-15/h6-7H,5,8H2,1-4H3/b16-15-.
What are the key properties of methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(5,7-dimethyl-2-propanoylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 306.39 g/mol, XLogP of 2.33, 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-propanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 5310191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).