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

C14H7ClN2O5S — CID 3099988

IUPAC5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIInChI=1S/C14H7ClN2O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,(H,16,18,19)
InChIKeyKPADBDNNTIZFCK-UHFFFAOYSA-N
MW350.74 g/mol
LogP3.83
Rot. Bonds3

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

5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3099988) has the molecular formula C14H7ClN2O5S and a molecular weight of 350.74 g/mol. Its IUPAC name is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3099988
Molecular FormulaC14H7ClN2O5S
Molecular Weight350.74 g/mol
Exact Mass349.98
IUPAC Name5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIInChI=1S/C14H7ClN2O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,(H,16,18,19)
InChIKeyKPADBDNNTIZFCK-UHFFFAOYSA-N
XLogP3.83
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137099983
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162292
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50871007
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50871047
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650647
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217529
(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1225147

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3099988) is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1.
What is the InChIKey of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KPADBDNNTIZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,(H,16,18,19).
What are the key properties of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 350.74 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3099988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).