2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium

C23H26ClN4O4S+ — CID 2470329

IUPAC2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-4-26(5-2)12-13-27-22(29)21(15-16-6-11-19(24)20(14-16)28(30)31)33-23(27)25-17-7-9-18(32-3)10-8-17/h6-11,14-15H,4-5,12-13H2,1-3H3/p+1/b21-15-,25-23+
InChIKeyGRWCSHLMMBJFNK-VLYZUMCXSA-O
MW490.01 g/mol
LogP3.79
Rot. Bonds9

About 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium

2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium (PubChem CID 2470329) has the molecular formula C23H26ClN4O4S+ and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium
PubChem CID2470329
Molecular FormulaC23H26ClN4O4S+
Molecular Weight490.01 g/mol
Exact Mass489.14
IUPAC Name2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-4-26(5-2)12-13-27-22(29)21(15-16-6-11-19(24)20(14-16)28(30)31)33-23(27)25-17-7-9-18(32-3)10-8-17/h6-11,14-15H,4-5,12-13H2,1-3H3/p+1/b21-15-,25-23+
InChIKeyGRWCSHLMMBJFNK-VLYZUMCXSA-O
XLogP3.79
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 126241515
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 18773498
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18773513
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126251253
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 1233206
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-ethyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485753
5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 5004663
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252417
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233189
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium (CID 2470329) is 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium?
The InChIKey is GRWCSHLMMBJFNK-VLYZUMCXSA-O. The full InChI is InChI=1S/C23H25ClN4O4S/c1-4-26(5-2)12-13-27-22(29)21(15-16-6-11-19(24)20(14-16)28(30)31)33-23(27)25-17-7-9-18(32-3)10-8-17/h6-11,14-15H,4-5,12-13H2,1-3H3/p+1/b21-15-,25-23+.
What are the key properties of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium?
2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium has a molecular weight of 490.01 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethylazanium is sourced from PubChem (CID 2470329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).