methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate

C13H14N2O3S — CID 110756987

IUPACmethyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-8-3-4-9-10(7-8)19-13(14-9)15-11(16)5-6-12(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyUSRJSBXKVYCBAA-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate

methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 110756987) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
PubChem CID110756987
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-8-3-4-9-10(7-8)19-13(14-9)15-11(16)5-6-12(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyUSRJSBXKVYCBAA-UHFFFAOYSA-N
XLogP2.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate 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

2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (CID 110756987) is methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is USRJSBXKVYCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-3-4-9-10(7-8)19-13(14-9)15-11(16)5-6-12(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 278.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 110756987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).