methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O3S — CID 41343048

IUPACmethyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(C)ccc21
InChIInChI=1S/C22H24N2O3S/c1-13-6-7-18-19(10-13)28-22(24(18)12-21(26)27-5)23-20(25)11-17-15(3)8-14(2)9-16(17)4/h6-10H,11-12H2,1-5H3/b23-22-
InChIKeyXKXFPFGPCBPMEU-FCQUAONHSA-N
MW396.51 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41343048) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41343048
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(C)ccc21
InChIInChI=1S/C22H24N2O3S/c1-13-6-7-18-19(10-13)28-22(24(18)12-21(26)27-5)23-20(25)11-17-15(3)8-14(2)9-16(17)4/h6-10H,11-12H2,1-5H3/b23-22-
InChIKeyXKXFPFGPCBPMEU-FCQUAONHSA-N
XLogP3.78
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939666
methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16913108
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342863
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41343048) is methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XKXFPFGPCBPMEU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-13-6-7-18-19(10-13)28-22(24(18)12-21(26)27-5)23-20(25)11-17-15(3)8-14(2)9-16(17)4/h6-10H,11-12H2,1-5H3/b23-22-.
What are the key properties of methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 396.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41343048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).