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

C24H20N2O4S — CID 41204996

IUPACmethyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cccc(C)c21
InChIInChI=1S/C24H20N2O4S/c1-16-8-6-13-20-22(16)26(15-21(27)29-2)24(31-20)25-23(28)17-9-7-12-19(14-17)30-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3/b25-24-
InChIKeyZRAHTEULKMVHDB-IZHYLOQSSA-N
MW432.50 g/mol
LogP4.72
Rot. Bonds5

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

methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204996) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204996
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Namemethyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cccc(C)c21
InChIInChI=1S/C24H20N2O4S/c1-16-8-6-13-20-22(16)26(15-21(27)29-2)24(31-20)25-23(28)17-9-7-12-19(14-17)30-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3/b25-24-
InChIKeyZRAHTEULKMVHDB-IZHYLOQSSA-N
XLogP4.72
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942209
ethyl 2-[2-(3,5-dimethoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153437
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41205004
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205133
methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204644
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942019
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204996) is methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cccc(C)c21.
What is the InChIKey of methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZRAHTEULKMVHDB-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16-8-6-13-20-22(16)26(15-21(27)29-2)24(31-20)25-23(28)17-9-7-12-19(14-17)30-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3/b25-24-.
What are the key properties of methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).