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

C25H18Cl2N2O4S — CID 87839432

IUPACN-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C=C3SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-33-19-8-6-17(7-9-19)23(30)28-18-4-2-3-15(11-18)13-22-24(31)29(25(32)34-22)14-16-5-10-20(26)21(27)12-16/h2-13H,14H2,1H3,(H,28,30)
InChIKeyNVMLZPZCWDGKBM-UHFFFAOYSA-N
MW513.40 g/mol
LogP6.49
Rot. Bonds6

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

N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide (PubChem CID 87839432) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide
PubChem CID87839432
Molecular FormulaC25H18Cl2N2O4S
Molecular Weight513.40 g/mol
Exact Mass512.04
IUPAC NameN-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C=C3SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-33-19-8-6-17(7-9-19)23(30)28-18-4-2-3-15(11-18)13-22-24(31)29(25(32)34-22)14-16-5-10-20(26)21(27)12-16/h2-13H,14H2,1H3,(H,28,30)
InChIKeyNVMLZPZCWDGKBM-UHFFFAOYSA-N
XLogP6.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide
CID 18871367
tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 87837907
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6305130
ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate
CID 18871377
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide (CID 87839432) is N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(C=C3SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2)cc1.
What is the InChIKey of N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is NVMLZPZCWDGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c1-33-19-8-6-17(7-9-19)23(30)28-18-4-2-3-15(11-18)13-22-24(31)29(25(32)34-22)14-16-5-10-20(26)21(27)12-16/h2-13H,14H2,1H3,(H,28,30).
What are the key properties of N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide?
N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 513.40 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 87839432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).