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

C20H18N2O5S — CID 43940363

IUPACmethyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2ccccc21
InChIInChI=1S/C20H18N2O5S/c1-3-27-17(23)12-22-15-10-6-7-11-16(15)28-20(22)21-18(24)13-8-4-5-9-14(13)19(25)26-2/h4-11H,3,12H2,1-2H3/b21-20-
InChIKeyZPRIMHWJUSIERQ-MRCUWXFGSA-N
MW398.44 g/mol
LogP2.79
Rot. Bonds5

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

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 43940363) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID43940363
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2ccccc21
InChIInChI=1S/C20H18N2O5S/c1-3-27-17(23)12-22-15-10-6-7-11-16(15)28-20(22)21-18(24)13-8-4-5-9-14(13)19(25)26-2/h4-11H,3,12H2,1-2H3/b21-20-
InChIKeyZPRIMHWJUSIERQ-MRCUWXFGSA-N
XLogP2.79
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43979558
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524355
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941120
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880059
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
ethyl 2-[5,6-dimethoxy-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951604
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 43940363) is methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2ccccc21.
What is the InChIKey of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is ZPRIMHWJUSIERQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-27-17(23)12-22-15-10-6-7-11-16(15)28-20(22)21-18(24)13-8-4-5-9-14(13)19(25)26-2/h4-11H,3,12H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 398.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 43940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).