(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C10H5ClN2O4S — CID 1379699

IUPAC(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C10H5ClN2O4S/c11-6-2-1-5(3-7(6)13(16)17)4-8-9(14)12-10(15)18-8/h1-4H,(H,12,14,15)/b8-4+
InChIKeyDDEPWSMFBOMYQO-XBXARRHUSA-N
MW284.68 g/mol
LogP2.57
Rot. Bonds2

About (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1379699) has the molecular formula C10H5ClN2O4S and a molecular weight of 284.68 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1379699
Molecular FormulaC10H5ClN2O4S
Molecular Weight284.68 g/mol
Exact Mass283.97
IUPAC Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C10H5ClN2O4S/c11-6-2-1-5(3-7(6)13(16)17)4-8-9(14)12-10(15)18-8/h1-4H,(H,12,14,15)/b8-4+
InChIKeyDDEPWSMFBOMYQO-XBXARRHUSA-N
XLogP2.57
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135419575
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4158038
(2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135828153
2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid
CID 135540995
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1379699) is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S1.
What is the InChIKey of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DDEPWSMFBOMYQO-XBXARRHUSA-N. The full InChI is InChI=1S/C10H5ClN2O4S/c11-6-2-1-5(3-7(6)13(16)17)4-8-9(14)12-10(15)18-8/h1-4H,(H,12,14,15)/b8-4+.
What are the key properties of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 284.68 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1379699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).