N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide

C25H20N2O4S — CID 3407890

IUPACN-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide
SMILESCOc1ccc(OC)c(C=C2S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H20N2O4S/c1-30-20-13-14-21(31-2)18(15-20)16-22-24(29)27(19-11-7-4-8-12-19)25(32-22)26-23(28)17-9-5-3-6-10-17/h3-16H,1-2H3/b22-16?,26-25-
InChIKeyNRYFYXKZUIUJRO-RNKSRKJTSA-N
MW444.51 g/mol
LogP5.02
Rot. Bonds5

About N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide

N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 3407890) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID3407890
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC NameN-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide
SMILESCOc1ccc(OC)c(C=C2S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H20N2O4S/c1-30-20-13-14-21(31-2)18(15-20)16-22-24(29)27(19-11-7-4-8-12-19)25(32-22)26-23(28)17-9-5-3-6-10-17/h3-16H,1-2H3/b22-16?,26-25-
InChIKeyNRYFYXKZUIUJRO-RNKSRKJTSA-N
XLogP5.02
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-acetylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528124
(5Z)-3-(4-acetylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528123
5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4529782
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 46237048
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
3-(2-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928416
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1251901
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2262168
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3252670

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide (CID 3407890) is N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide is COc1ccc(OC)c(C=C2S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)c1.
What is the InChIKey of N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is NRYFYXKZUIUJRO-RNKSRKJTSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-30-20-13-14-21(31-2)18(15-20)16-22-24(29)27(19-11-7-4-8-12-19)25(32-22)26-23(28)17-9-5-3-6-10-17/h3-16H,1-2H3/b22-16?,26-25-.
What are the key properties of N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide?
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 3407890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).