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

C16H11ClN2O4S2 — CID 2256492

IUPAC(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
InChIInChI=1S/C16H11ClN2O4S2/c1-2-18-15(20)14(25-16(18)24)8-10-4-6-13(23-10)11-5-3-9(19(21)22)7-12(11)17/h3-8H,2H2,1H3/b14-8+
InChIKeyBBTWWEAYMQBAIJ-RIYZIHGNSA-N
MW394.86 g/mol
LogP4.73
Rot. Bonds4

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2256492) has the molecular formula C16H11ClN2O4S2 and a molecular weight of 394.86 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2256492
Molecular FormulaC16H11ClN2O4S2
Molecular Weight394.86 g/mol
Exact Mass393.98
IUPAC Name(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
InChIInChI=1S/C16H11ClN2O4S2/c1-2-18-15(20)14(25-16(18)24)8-10-4-6-13(23-10)11-5-3-9(19(21)22)7-12(11)17/h3-8H,2H2,1H3/b14-8+
InChIKeyBBTWWEAYMQBAIJ-RIYZIHGNSA-N
XLogP4.73
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2256492) is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S.
What is the InChIKey of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BBTWWEAYMQBAIJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11ClN2O4S2/c1-2-18-15(20)14(25-16(18)24)8-10-4-6-13(23-10)11-5-3-9(19(21)22)7-12(11)17/h3-8H,2H2,1H3/b14-8+.
What are the key properties of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.86 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2256492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).