methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C25H20N2O5S — CID 41204644

IUPACmethyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C25H20N2O5S/c1-31-19-9-6-10-20-22(19)27(15-21(28)32-2)25(33-20)26-24(30)18-13-11-17(12-14-18)23(29)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3/b26-25-
InChIKeyPRXARDLCTNNFNL-QPLCGJKRSA-N
MW460.51 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204644) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204644
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C25H20N2O5S/c1-31-19-9-6-10-20-22(19)27(15-21(28)32-2)25(33-20)26-24(30)18-13-11-17(12-14-18)23(29)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3/b26-25-
InChIKeyPRXARDLCTNNFNL-QPLCGJKRSA-N
XLogP3.86
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4051036
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
ethyl 2-[4-methoxy-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941779
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 41204644) is methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cccc(OC)c21.
What is the InChIKey of methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PRXARDLCTNNFNL-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-31-19-9-6-10-20-22(19)27(15-21(28)32-2)25(33-20)26-24(30)18-13-11-17(12-14-18)23(29)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3/b26-25-.
What are the key properties of methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).