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

C19H19BrN2O4S — CID 21007467

IUPACN-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O4S/c1-12-7-8-16(15(20)9-12)21-17(23)13-5-4-6-14(10-13)22-18(24)19(2,3)11-27(22,25)26/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyPHZSJRNFEAGMHT-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.71
Rot. Bonds3

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

N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 21007467) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID21007467
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O4S/c1-12-7-8-16(15(20)9-12)21-17(23)13-5-4-6-14(10-13)22-18(24)19(2,3)11-27(22,25)26/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyPHZSJRNFEAGMHT-UHFFFAOYSA-N
XLogP3.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997302
N-(2,6-dimethylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997277
N-(2,4-dichlorophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007485
N-(2,6-dichlorophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007488
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
CID 20997281
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3-fluorophenyl)benzamide
CID 20997331
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007479
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 20997286
4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82088217
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-(3-methylbutyl)benzamide
CID 21007459
N-(2-bromo-4-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 27826911

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 21007467) is N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is Cc1ccc(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is PHZSJRNFEAGMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-12-7-8-16(15(20)9-12)21-17(23)13-5-4-6-14(10-13)22-18(24)19(2,3)11-27(22,25)26/h4-10H,11H2,1-3H3,(H,21,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 451.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 21007467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).