methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C23H20N2O3S — CID 41235017

IUPACmethyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c3ccccc3ccc21
InChIInChI=1S/C23H20N2O3S/c1-14-8-9-15(2)18(12-14)22(27)24-23-25(13-20(26)28-3)19-11-10-16-6-4-5-7-17(16)21(19)29-23/h4-12H,13H2,1-3H3/b24-23-
InChIKeyHECOYXMDSSPKPB-VHXPQNKSSA-N
MW404.49 g/mol
LogP4.39
Rot. Bonds3

About methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41235017) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41235017
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Namemethyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c3ccccc3ccc21
InChIInChI=1S/C23H20N2O3S/c1-14-8-9-15(2)18(12-14)22(27)24-23-25(13-20(26)28-3)19-11-10-16-6-4-5-7-17(16)21(19)29-23/h4-12H,13H2,1-3H3/b24-23-
InChIKeyHECOYXMDSSPKPB-VHXPQNKSSA-N
XLogP4.39
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][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

Related Compounds

methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
2,4-dimethyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4111919
methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40508671
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941515
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192
methyl 2-[2-(2,3-dimethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40508387
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 43938845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 41235017) is methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c3ccccc3ccc21.
What is the InChIKey of methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is HECOYXMDSSPKPB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14-8-9-15(2)18(12-14)22(27)24-23-25(13-20(26)28-3)19-11-10-16-6-4-5-7-17(16)21(19)29-23/h4-12H,13H2,1-3H3/b24-23-.
What are the key properties of methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 404.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41235017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).