N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide

C31H26N2O3S — CID 10029218

IUPACN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
SMILESCN(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3S/c1-33(30(35)26-16-14-24(15-17-26)23-7-3-2-4-8-23)20-22-6-5-9-27(18-22)25-12-10-21(11-13-25)19-28-29(34)32-31(36)37-28/h2-18,28H,19-20H2,1H3,(H,32,34,36)
InChIKeyWWJHMAOOOQTJHB-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.19
Rot. Bonds7

About N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide

N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide (PubChem CID 10029218) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
PubChem CID10029218
Molecular FormulaC31H26N2O3S
Molecular Weight506.63 g/mol
Exact Mass506.17
IUPAC NameN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
SMILESCN(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3S/c1-33(30(35)26-16-14-24(15-17-26)23-7-3-2-4-8-23)20-22-6-5-9-27(18-22)25-12-10-21(11-13-25)19-28-29(34)32-31(36)37-28/h2-18,28H,19-20H2,1H3,(H,32,34,36)
InChIKeyWWJHMAOOOQTJHB-UHFFFAOYSA-N
XLogP6.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide?
The IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide (CID 10029218) is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide.
What is the SMILES notation for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide?
The canonical SMILES for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide is CN(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide?
The InChIKey is WWJHMAOOOQTJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-33(30(35)26-16-14-24(15-17-26)23-7-3-2-4-8-23)20-22-6-5-9-27(18-22)25-12-10-21(11-13-25)19-28-29(34)32-31(36)37-28/h2-18,28H,19-20H2,1H3,(H,32,34,36).
What are the key properties of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide?
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 10029218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).