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

C19H18FN3O5S2 — CID 4096768

IUPACmethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C19H18FN3O5S2/c1-22(2)30(26,27)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)28-3)17-14(20)5-4-6-15(17)29-19/h4-10H,11H2,1-3H3/b21-19-
InChIKeyYAKJFAWUPTXCJK-VZCXRCSSSA-N
MW451.50 g/mol
LogP2.01
Rot. Bonds5

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

methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4096768) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4096768
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Namemethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C19H18FN3O5S2/c1-22(2)30(26,27)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)28-3)17-14(20)5-4-6-15(17)29-19/h4-10H,11H2,1-3H3/b21-19-
InChIKeyYAKJFAWUPTXCJK-VZCXRCSSSA-N
XLogP2.01
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5157273
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4296352
methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41205004
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2159212
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205133
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5178057

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4096768) is methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YAKJFAWUPTXCJK-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c1-22(2)30(26,27)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)28-3)17-14(20)5-4-6-15(17)29-19/h4-10H,11H2,1-3H3/b21-19-.
What are the key properties of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 451.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4096768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).