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

C17H9ClN2O5S — CID 5033710

IUPAC5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O
InChIInChI=1S/C17H9ClN2O5S/c1-2-7-19-16(21)15(26-17(19)22)9-11-4-6-14(25-11)12-5-3-10(20(23)24)8-13(12)18/h1,3-6,8-9H,7H2
InChIKeyNCLBTVQAQYGRGI-UHFFFAOYSA-N
MW388.79 g/mol
LogP4.18
Rot. Bonds4

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

5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 5033710) has the molecular formula C17H9ClN2O5S and a molecular weight of 388.79 g/mol. Its IUPAC name is 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID5033710
Molecular FormulaC17H9ClN2O5S
Molecular Weight388.79 g/mol
Exact Mass387.99
IUPAC Name5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O
InChIInChI=1S/C17H9ClN2O5S/c1-2-7-19-16(21)15(26-17(19)22)9-11-4-6-14(25-11)12-5-3-10(20(23)24)8-13(12)18/h1,3-6,8-9H,7H2
InChIKeyNCLBTVQAQYGRGI-UHFFFAOYSA-N
XLogP4.18
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6533765
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126104916
ethyl 2-[(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2287441
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
methyl 5-[[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3501628
2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126250811
4-chloro-3-[5-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1333758
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217529
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840704
(2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844823
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667641
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664508

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 5033710) is 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O.
What is the InChIKey of 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NCLBTVQAQYGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O5S/c1-2-7-19-16(21)15(26-17(19)22)9-11-4-6-14(25-11)12-5-3-10(20(23)24)8-13(12)18/h1,3-6,8-9H,7H2.
What are the key properties of 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 388.79 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5033710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).