methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C21H22N2O7S2 — CID 41005130

IUPACmethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)c1
InChIInChI=1S/C21H22N2O7S2/c1-5-32(26,27)14-8-6-7-13(9-14)20(25)22-21-23(12-19(24)30-4)15-10-16(28-2)17(29-3)11-18(15)31-21/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyMYQFVJRLTCCLJI-DQRAZIAOSA-N
MW478.55 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41005130) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41005130
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Namemethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)c1
InChIInChI=1S/C21H22N2O7S2/c1-5-32(26,27)14-8-6-7-13(9-14)20(25)22-21-23(12-19(24)30-4)15-10-16(28-2)17(29-3)11-18(15)31-21/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyMYQFVJRLTCCLJI-DQRAZIAOSA-N
XLogP2.43
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 42524516
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979364
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092444
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 121044637
methyl 2-[2-(furan-2-carbonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508896
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41005130) is methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MYQFVJRLTCCLJI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-5-32(26,27)14-8-6-7-13(9-14)20(25)22-21-23(12-19(24)30-4)15-10-16(28-2)17(29-3)11-18(15)31-21/h6-11H,5,12H2,1-4H3/b22-21-.
What are the key properties of methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 478.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41005130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).