methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate

C14H17NO3S — CID 20810332

IUPACmethyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)C(C(C)C)n1sc2c(C)cccc2c1=O
InChIInChI=1S/C14H17NO3S/c1-8(2)11(14(17)18-4)15-13(16)10-7-5-6-9(3)12(10)19-15/h5-8,11H,1-4H3
InChIKeyLDTHIBVVNAUNIN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate

methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate (PubChem CID 20810332) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate
PubChem CID20810332
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)C(C(C)C)n1sc2c(C)cccc2c1=O
InChIInChI=1S/C14H17NO3S/c1-8(2)11(14(17)18-4)15-13(16)10-7-5-6-9(3)12(10)19-15/h5-8,11H,1-4H3
InChIKeyLDTHIBVVNAUNIN-UHFFFAOYSA-N
XLogP2.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

Saccharin N-(2-acetic acid methyl ester)
CID 81142
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid
CID 14451760
N-(2-Mercapto-3-methylbenzoyl)-N-cyclopentylglycine
CID 20465231
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
CID 462368
[Cyclopentyl-(3-isopropyl-2-mercapto-benzoyl)-amino]-acetic acid
CID 44340867
Methyl 2-(3-oxobenzo[d]isothiazol-2(3H)-yl)acetate
CID 11148787
methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
CID 10684430
methyl (2S)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 10782348
methyl (2R)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155533669
methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155559546
Tert-butyl 2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetate
CID 168278809

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate (CID 20810332) is methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate is COC(=O)C(C(C)C)n1sc2c(C)cccc2c1=O.
What is the InChIKey of methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate?
The InChIKey is LDTHIBVVNAUNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8(2)11(14(17)18-4)15-13(16)10-7-5-6-9(3)12(10)19-15/h5-8,11H,1-4H3.
What are the key properties of methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate?
methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate has a molecular weight of 279.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 20810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).