3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide

C21H24N2O4S — CID 20997281

IUPAC3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
SMILESCCc1cccc(C)c1NC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-5-15-9-6-8-14(2)18(15)22-19(24)16-10-7-11-17(12-16)23-20(25)21(3,4)13-28(23,26)27/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyBKZZHPTYUPBIHT-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.51
Rot. Bonds4

About 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide

3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide (PubChem CID 20997281) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
PubChem CID20997281
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
SMILESCCc1cccc(C)c1NC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-5-15-9-6-8-14(2)18(15)22-19(24)16-10-7-11-17(12-16)23-20(25)21(3,4)13-28(23,26)27/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyBKZZHPTYUPBIHT-UHFFFAOYSA-N
XLogP3.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997277
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 20997286
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
CID 42348649
N-(4-bromophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997302
N-butan-2-yl-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007441
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-pentylbenzamide
CID 21007460
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3-fluorophenyl)benzamide
CID 20997331
N-(2,4-dichlorophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007485
N-(2-ethyl-6-methylphenyl)-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824321
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-methylphenyl)benzamide
CID 20996818
N-(2-ethyl-6-methylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996561
N-(2-ethyl-6-methylphenyl)-3-sulfanylbenzamide
CID 107019745

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide (CID 20997281) is 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide is CCc1cccc(C)c1NC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide?
The InChIKey is BKZZHPTYUPBIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-15-9-6-8-14(2)18(15)22-19(24)16-10-7-11-17(12-16)23-20(25)21(3,4)13-28(23,26)27/h6-12H,5,13H2,1-4H3,(H,22,24).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide?
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide has a molecular weight of 400.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide is sourced from PubChem (CID 20997281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).