methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C21H22FN3O5S2 — CID 4565809

IUPACmethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CC(=O)OC)cc1
InChIInChI=1S/C21H22FN3O5S2/c1-4-24(5-2)32(28,29)15-11-9-14(10-12-15)20(27)23-21-25(13-18(26)30-3)19-16(22)7-6-8-17(19)31-21/h6-12H,4-5,13H2,1-3H3/b23-21-
InChIKeyQWEFVGTXJZMMPF-LNVKXUELSA-N
MW479.56 g/mol
LogP2.79
Rot. Bonds7

About methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4565809) has the molecular formula C21H22FN3O5S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4565809
Molecular FormulaC21H22FN3O5S2
Molecular Weight479.56 g/mol
Exact Mass479.10
IUPAC Namemethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CC(=O)OC)cc1
InChIInChI=1S/C21H22FN3O5S2/c1-4-24(5-2)32(28,29)15-11-9-14(10-12-15)20(27)23-21-25(13-18(26)30-3)19-16(22)7-6-8-17(19)31-21/h6-12H,4-5,13H2,1-3H3/b23-21-
InChIKeyQWEFVGTXJZMMPF-LNVKXUELSA-N
XLogP2.79
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
4-(diethylsulfamoyl)-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41149378
methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5157273
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2159212
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
4-[benzyl(ethyl)sulfamoyl]-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41001497
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4565809) is methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QWEFVGTXJZMMPF-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O5S2/c1-4-24(5-2)32(28,29)15-11-9-14(10-12-15)20(27)23-21-25(13-18(26)30-3)19-16(22)7-6-8-17(19)31-21/h6-12H,4-5,13H2,1-3H3/b23-21-.
What are the key properties of methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 479.56 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4565809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).