2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one

C20H16ClN3O4S — CID 4793376

IUPAC2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=c2sc(=CC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O4S/c1-23(2)15-8-3-12(9-16(15)24(27)28)10-18-20(26)22-19(29-18)11-17(25)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,26)
InChIKeyGCXHDJHKRZIBDF-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.56
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4793376) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID4793376
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=c2sc(=CC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O4S/c1-23(2)15-8-3-12(9-16(15)24(27)28)10-18-20(26)22-19(29-18)11-17(25)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,26)
InChIKeyGCXHDJHKRZIBDF-UHFFFAOYSA-N
XLogP2.56
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8830998
5-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 3633056
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
(2Z,5E)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitro-4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 98392873
5-[(4-chlorophenyl)methylidene]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 4854641
(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-(naphthalen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 8829864
4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 167917751
(2Z,5E)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 86775981
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 8832483
(2Z,5Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8832477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (CID 4793376) is 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(C=c2sc(=CC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GCXHDJHKRZIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-23(2)15-8-3-12(9-16(15)24(27)28)10-18-20(26)22-19(29-18)11-17(25)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,26).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 429.89 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4793376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).