methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O6S — CID 16848295

IUPACmethyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H24N2O6S/c1-13-10-14(6-7-15(13)27-2)11-18(25)23-22-24(12-19(26)30-5)20-16(28-3)8-9-17(29-4)21(20)31-22/h6-10H,11-12H2,1-5H3/b23-22-
InChIKeyVRAGEZUYGUHBKH-FCQUAONHSA-N
MW444.51 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16848295) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16848295
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Namemethyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H24N2O6S/c1-13-10-14(6-7-15(13)27-2)11-18(25)23-22-24(12-19(26)30-5)20-16(28-3)8-9-17(29-4)21(20)31-22/h6-10H,11-12H2,1-5H3/b23-22-
InChIKeyVRAGEZUYGUHBKH-FCQUAONHSA-N
XLogP2.88
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16848296
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41340650
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7590338
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16848345
2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848266
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16848295) is methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VRAGEZUYGUHBKH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-13-10-14(6-7-15(13)27-2)11-18(25)23-22-24(12-19(26)30-5)20-16(28-3)8-9-17(29-4)21(20)31-22/h6-10H,11-12H2,1-5H3/b23-22-.
What are the key properties of methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 444.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16848295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).