[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate

C22H23N3O5S2 — CID 55313296

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C22H23N3O5S2/c1-15-7-4-5-10-19(15)24-20(26)12-21-23-17(14-31-21)13-30-22(27)16-8-6-9-18(11-16)32(28,29)25(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,26)
InChIKeyVLGCESLQGGIVDO-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.24
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 55313296) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID55313296
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C22H23N3O5S2/c1-15-7-4-5-10-19(15)24-20(26)12-21-23-17(14-31-21)13-30-22(27)16-8-6-9-18(11-16)32(28,29)25(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,26)
InChIKeyVLGCESLQGGIVDO-UHFFFAOYSA-N
XLogP3.24
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2649318
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
(2-methyl-1,3-thiazol-4-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577675
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2535825
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 46601597
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 55441592
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate (CID 55313296) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is VLGCESLQGGIVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-15-7-4-5-10-19(15)24-20(26)12-21-23-17(14-31-21)13-30-22(27)16-8-6-9-18(11-16)32(28,29)25(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 473.58 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55313296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).