ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C21H22N2O5S2 — CID 40952211

IUPACethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H22N2O5S2/c1-5-28-18(24)12-23-17-11-13(2)10-14(3)19(17)29-21(23)22-20(25)15-6-8-16(9-7-15)30(4,26)27/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyZOKWWOACXBXQFG-DQRAZIAOSA-N
MW446.55 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40952211) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40952211
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Nameethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H22N2O5S2/c1-5-28-18(24)12-23-17-11-13(2)10-14(3)19(17)29-21(23)22-20(25)15-6-8-16(9-7-15)30(4,26)27/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyZOKWWOACXBXQFG-DQRAZIAOSA-N
XLogP3.03
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204180
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204218
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044168
methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 98150895
methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952204
ethyl 2-[5,7-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40952211) is ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZOKWWOACXBXQFG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-5-28-18(24)12-23-17-11-13(2)10-14(3)19(17)29-21(23)22-20(25)15-6-8-16(9-7-15)30(4,26)27/h6-11H,5,12H2,1-4H3/b22-21-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).