(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12N2O4S2 — CID 5452661

IUPAC(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H12N2O4S2/c1-2-9-18-16(20)15(25-17(18)24)10-11-7-8-14(23-11)12-5-3-4-6-13(12)19(21)22/h2-8,10H,1,9H2/b15-10+
InChIKeyQFBLKLVZMVROIA-XNTDXEJSSA-N
MW372.43 g/mol
LogP4.24
Rot. Bonds5

About (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5452661) has the molecular formula C17H12N2O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5452661
Molecular FormulaC17H12N2O4S2
Molecular Weight372.43 g/mol
Exact Mass372.02
IUPAC Name(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H12N2O4S2/c1-2-9-18-16(20)15(25-17(18)24)10-11-7-8-14(23-11)12-5-3-4-6-13(12)19(21)22/h2-8,10H,1,9H2/b15-10+
InChIKeyQFBLKLVZMVROIA-XNTDXEJSSA-N
XLogP4.24
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
3-(2-methoxyethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874969
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230000
methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007
5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3099568
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4710096
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070311
(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18843913
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531349
3-(2,4-dichlorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923523

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5452661) is (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S.
What is the InChIKey of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QFBLKLVZMVROIA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O4S2/c1-2-9-18-16(20)15(25-17(18)24)10-11-7-8-14(23-11)12-5-3-4-6-13(12)19(21)22/h2-8,10H,1,9H2/b15-10+.
What are the key properties of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5452661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).