methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate

C21H22N2O6S2 — CID 166597050

IUPACmethyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CSCN2C(=O)c2cc(C)ccc2S(C)(=O)=O)c1
InChIInChI=1S/C21H22N2O6S2/c1-13-7-8-18(31(3,27)28)16(9-13)20(25)23-12-30-11-17(23)19(24)22-15-6-4-5-14(10-15)21(26)29-2/h4-10,17H,11-12H2,1-3H3,(H,22,24)
InChIKeyFYEFTOUDNPMUFN-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.34
Rot. Bonds5

About methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate

methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate (PubChem CID 166597050) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
PubChem CID166597050
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Namemethyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CSCN2C(=O)c2cc(C)ccc2S(C)(=O)=O)c1
InChIInChI=1S/C21H22N2O6S2/c1-13-7-8-18(31(3,27)28)16(9-13)20(25)23-12-30-11-17(23)19(24)22-15-6-4-5-14(10-15)21(26)29-2/h4-10,17H,11-12H2,1-3H3,(H,22,24)
InChIKeyFYEFTOUDNPMUFN-UHFFFAOYSA-N
XLogP2.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-(3-methylphenyl)-3-(6-methylpyridine-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95303764
3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119219604
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231
(4S)-N-(3,4-dimethylphenyl)-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 95158596
(4S)-3-benzoyl-N-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxamide
CID 97310871
3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495
(4R)-3-benzoyl-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-thiazolidine-4-carboxamide
CID 51942823
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
(4R)-3-(dimethylsulfamoyl)-N-(3-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 95287154
3-benzoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 55509767
(4R)-3-benzoyl-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 55940328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate (CID 166597050) is methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CSCN2C(=O)c2cc(C)ccc2S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate?
The InChIKey is FYEFTOUDNPMUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-13-7-8-18(31(3,27)28)16(9-13)20(25)23-12-30-11-17(23)19(24)22-15-6-4-5-14(10-15)21(26)29-2/h4-10,17H,11-12H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate?
methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(5-methyl-2-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 166597050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).