N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C20H22N2O4S — CID 110307638

IUPACN-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCc1cccc(CCNC(=O)c2cccc(N3C(=O)C(C)CS3(=O)=O)c2)c1
InChIInChI=1S/C20H22N2O4S/c1-14-5-3-6-16(11-14)9-10-21-19(23)17-7-4-8-18(12-17)22-20(24)15(2)13-27(22,25)26/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,23)
InChIKeyLVFKIFNWEDJHDI-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.28
Rot. Bonds5

About N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 110307638) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID110307638
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCc1cccc(CCNC(=O)c2cccc(N3C(=O)C(C)CS3(=O)=O)c2)c1
InChIInChI=1S/C20H22N2O4S/c1-14-5-3-6-16(11-14)9-10-21-19(23)17-7-4-8-18(12-17)22-20(24)15(2)13-27(22,25)26/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,23)
InChIKeyLVFKIFNWEDJHDI-UHFFFAOYSA-N
XLogP2.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
N-(3-methylphenyl)-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347887
N-(4-methoxybutyl)-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110617107
N-[(2-methylphenyl)methyl]-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347170
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2,4,6-trimethylphenyl)benzamide
CID 42348031
N-(3,4-dimethylphenyl)-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347946
N-(furan-2-ylmethyl)-3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347158
3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-phenylbenzamide
CID 42347874
N-[2-(4-fluorophenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42349725
N-(2,3-dimethylphenyl)-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347976
3-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
3-amino-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313883

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 110307638) is N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is Cc1cccc(CCNC(=O)c2cccc(N3C(=O)C(C)CS3(=O)=O)c2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is LVFKIFNWEDJHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-5-3-6-16(11-14)9-10-21-19(23)17-7-4-8-18(12-17)22-20(24)15(2)13-27(22,25)26/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 386.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 110307638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).