ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O3S2 — CID 42524355

IUPACethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SCC)sc2ccccc21
InChIInChI=1S/C20H20N2O3S2/c1-3-25-18(23)13-22-15-10-6-8-12-17(15)27-20(22)21-19(24)14-9-5-7-11-16(14)26-4-2/h5-12H,3-4,13H2,1-2H3/b21-20-
InChIKeyJVHSXHGGSKQDOJ-MRCUWXFGSA-N
MW400.53 g/mol
LogP4.12
Rot. Bonds6

About ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 42524355) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID42524355
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Nameethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SCC)sc2ccccc21
InChIInChI=1S/C20H20N2O3S2/c1-3-25-18(23)13-22-15-10-6-8-12-17(15)27-20(22)21-19(24)14-9-5-7-11-16(14)26-4-2/h5-12H,3-4,13H2,1-2H3/b21-20-
InChIKeyJVHSXHGGSKQDOJ-MRCUWXFGSA-N
XLogP4.12
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40951838
ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941120
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-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
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 43979960
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
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 ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 42524355) is ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SCC)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JVHSXHGGSKQDOJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-3-25-18(23)13-22-15-10-6-8-12-17(15)27-20(22)21-19(24)14-9-5-7-11-16(14)26-4-2/h5-12H,3-4,13H2,1-2H3/b21-20-.
What are the key properties of ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42524355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).