N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide

C29H28N2O5S — CID 86591260

IUPACN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2cccc(-c3ccc(C=C4SC(=O)NC4=O)cc3)c2)cc1OCC
InChIInChI=1S/C29H28N2O5S/c1-4-35-24-14-13-23(17-25(24)36-5-2)28(33)31(3)18-20-7-6-8-22(15-20)21-11-9-19(10-12-21)16-26-27(32)30-29(34)37-26/h6-17H,4-5,18H2,1-3H3,(H,30,32,34)
InChIKeyNAFJLDZXOZFYJW-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.75
Rot. Bonds9

About N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide

N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide (PubChem CID 86591260) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
PubChem CID86591260
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC NameN-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2cccc(-c3ccc(C=C4SC(=O)NC4=O)cc3)c2)cc1OCC
InChIInChI=1S/C29H28N2O5S/c1-4-35-24-14-13-23(17-25(24)36-5-2)28(33)31(3)18-20-7-6-8-22(15-20)21-11-9-19(10-12-21)16-26-27(32)30-29(34)37-26/h6-17H,4-5,18H2,1-3H3,(H,30,32,34)
InChIKeyNAFJLDZXOZFYJW-UHFFFAOYSA-N
XLogP5.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
CID 87953513
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate
CID 90726055
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871837
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373799
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
CID 173213389
(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2230499
N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720
4-ethoxy-N-[(3-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 86937954
(5Z)-5-[[3-ethoxy-4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 24827530
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
CID 10029218
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
CID 77088347

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide?
The IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide (CID 86591260) is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide.
What is the SMILES notation for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide?
The canonical SMILES for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide is CCOc1ccc(C(=O)N(C)Cc2cccc(-c3ccc(C=C4SC(=O)NC4=O)cc3)c2)cc1OCC.
What is the InChIKey of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide?
The InChIKey is NAFJLDZXOZFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-4-35-24-14-13-23(17-25(24)36-5-2)28(33)31(3)18-20-7-6-8-22(15-20)21-11-9-19(10-12-21)16-26-27(32)30-29(34)37-26/h6-17H,4-5,18H2,1-3H3,(H,30,32,34).
What are the key properties of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide?
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide has a molecular weight of 516.62 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide is sourced from PubChem (CID 86591260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).