methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C22H22N2O7S — CID 43979558

IUPACmethyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O7S/c1-5-31-19(25)12-24-15-10-16(28-2)17(29-3)11-18(15)32-22(24)23-20(26)13-8-6-7-9-14(13)21(27)30-4/h6-11H,5,12H2,1-4H3/b23-22-
InChIKeyDZDIVOQOKJXTDE-FCQUAONHSA-N
MW458.49 g/mol
LogP2.81
Rot. Bonds7

About methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 43979558) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID43979558
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Namemethyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O7S/c1-5-31-19(25)12-24-15-10-16(28-2)17(29-3)11-18(15)32-22(24)23-20(26)13-8-6-7-9-14(13)21(27)30-4/h6-11H,5,12H2,1-4H3/b23-22-
InChIKeyDZDIVOQOKJXTDE-FCQUAONHSA-N
XLogP2.81
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 2-[5,6-dimethoxy-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951604
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092091
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092076
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41007564
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951843
ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979522
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16952470
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 43979558) is methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is DZDIVOQOKJXTDE-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-5-31-19(25)12-24-15-10-16(28-2)17(29-3)11-18(15)32-22(24)23-20(26)13-8-6-7-9-14(13)21(27)30-4/h6-11H,5,12H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 458.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 43979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).