methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C22H22N2O6S — CID 16913016

IUPACmethyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H22N2O6S/c1-13-5-8-17(28-2)15(9-13)11-19(25)23-22-24(12-20(26)29-3)16-7-6-14(21(27)30-4)10-18(16)31-22/h5-10H,11-12H2,1-4H3/b23-22-
InChIKeyJPTZGLAEHLWQEO-FCQUAONHSA-N
MW442.49 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 16913016) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID16913016
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H22N2O6S/c1-13-5-8-17(28-2)15(9-13)11-19(25)23-22-24(12-20(26)29-3)16-7-6-14(21(27)30-4)10-18(16)31-22/h5-10H,11-12H2,1-4H3/b23-22-
InChIKeyJPTZGLAEHLWQEO-FCQUAONHSA-N
XLogP2.65
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16913108
methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16913081
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41340699
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912954
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940916
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912988
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 16913016) is methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is JPTZGLAEHLWQEO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13-5-8-17(28-2)15(9-13)11-19(25)23-22-24(12-20(26)29-3)16-7-6-14(21(27)30-4)10-18(16)31-22/h5-10H,11-12H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16913016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).