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

C22H24N2O5S2 — CID 42524390

IUPACethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O5S2/c1-5-29-19(25)13-24-17-12-14(3)11-15(4)20(17)30-22(24)23-21(26)16-9-7-8-10-18(16)31(27,28)6-2/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyQNMXNDCGZQLWMM-FCQUAONHSA-N
MW460.58 g/mol
LogP3.42
Rot. Bonds6

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

ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42524390) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID42524390
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Nameethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O5S2/c1-5-29-19(25)13-24-17-12-14(3)11-15(4)20(17)30-22(24)23-21(26)16-9-7-8-10-18(16)31(27,28)6-2/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyQNMXNDCGZQLWMM-FCQUAONHSA-N
XLogP3.42
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
CID 41126001
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
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
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
methyl 2-[2-(2,3-dimethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40508387
N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 41136849
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 42524390) is ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QNMXNDCGZQLWMM-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-5-29-19(25)13-24-17-12-14(3)11-15(4)20(17)30-22(24)23-21(26)16-9-7-8-10-18(16)31(27,28)6-2/h7-12H,5-6,13H2,1-4H3/b23-22-.
What are the key properties of ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42524390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).