ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19ClN2O5S2 — CID 42524412

IUPACethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN2O5S2/c1-3-28-18(24)12-23-15-10-9-13(21)11-16(15)29-20(23)22-19(25)14-7-5-6-8-17(14)30(26,27)4-2/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyBNHXUVPDHHJHAF-XDOYNYLZSA-N
MW466.97 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 42524412) has the molecular formula C20H19ClN2O5S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID42524412
Molecular FormulaC20H19ClN2O5S2
Molecular Weight466.97 g/mol
Exact Mass466.04
IUPAC Nameethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN2O5S2/c1-3-28-18(24)12-23-15-10-9-13(21)11-16(15)29-20(23)22-19(25)14-7-5-6-8-17(14)30(26,27)4-2/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyBNHXUVPDHHJHAF-XDOYNYLZSA-N
XLogP3.45
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4178036
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 42524412) is ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BNHXUVPDHHJHAF-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O5S2/c1-3-28-18(24)12-23-15-10-9-13(21)11-16(15)29-20(23)22-19(25)14-7-5-6-8-17(14)30(26,27)4-2/h5-11H,3-4,12H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 466.97 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42524412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).