methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C22H24N2O5S2 — CID 41044716

IUPACmethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1
InChIInChI=1S/C22H24N2O5S2/c1-5-31(27,28)17-9-6-15(7-10-17)21(26)23-22-24(13-20(25)29-4)18-11-8-16(14(2)3)12-19(18)30-22/h6-12,14H,5,13H2,1-4H3/b23-22-
InChIKeyLLMGSSWNJIBZJR-FCQUAONHSA-N
MW460.58 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41044716) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID41044716
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1
InChIInChI=1S/C22H24N2O5S2/c1-5-31(27,28)17-9-6-15(7-10-17)21(26)23-22-24(13-20(25)29-4)18-11-8-16(14(2)3)12-19(18)30-22/h6-12,14H,5,13H2,1-4H3/b23-22-
InChIKeyLLMGSSWNJIBZJR-FCQUAONHSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997366
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
ethyl 2-[2-(4-methoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997194
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3471688
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 41044716) is methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LLMGSSWNJIBZJR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-5-31(27,28)17-9-6-15(7-10-17)21(26)23-22-24(13-20(25)29-4)18-11-8-16(14(2)3)12-19(18)30-22/h6-12,14H,5,13H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41044716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).