(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

C25H22N2O6S — CID 5470500

IUPAC(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C25H22N2O6S/c1-31-20-13-17(14-21(32-2)23(20)33-3)25-26(18-10-7-11-19(15-18)27(29)30)24(28)22(34-25)12-16-8-5-4-6-9-16/h4-15,25H,1-3H3/b22-12+
InChIKeyNTYZVUITGAEFLS-WSDLNYQXSA-N
MW478.53 g/mol
LogP5.44
Rot. Bonds7

About (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 5470500) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID5470500
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C25H22N2O6S/c1-31-20-13-17(14-21(32-2)23(20)33-3)25-26(18-10-7-11-19(15-18)27(29)30)24(28)22(34-25)12-16-8-5-4-6-9-16/h4-15,25H,1-3H3/b22-12+
InChIKeyNTYZVUITGAEFLS-WSDLNYQXSA-N
XLogP5.44
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5470242
(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 6477599
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2878507
N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 5470247
(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339374
2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one
CID 166606946
N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126347312
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126361721
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4596324

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (CID 5470500) is (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is COc1cc(C2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is NTYZVUITGAEFLS-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-31-20-13-17(14-21(32-2)23(20)33-3)25-26(18-10-7-11-19(15-18)27(29)30)24(28)22(34-25)12-16-8-5-4-6-9-16/h4-15,25H,1-3H3/b22-12+.
What are the key properties of (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 478.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5470500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).