2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one

C16H12N2O4S2 — CID 1335637

IUPAC2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1
InChIInChI=1S/C16H12N2O4S2/c1-2-23-16-17-12(15(19)24-16)9-10-7-8-14(22-10)11-5-3-4-6-13(11)18(20)21/h3-9H,2H2,1H3
InChIKeyVYSPHADEYKHZOS-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.58
Rot. Bonds4

About 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one

2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (PubChem CID 1335637) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
PubChem CID1335637
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1
InChIInChI=1S/C16H12N2O4S2/c1-2-23-16-17-12(15(19)24-16)9-10-7-8-14(22-10)11-5-3-4-6-13(11)18(20)21/h3-9H,2H2,1H3
InChIKeyVYSPHADEYKHZOS-UHFFFAOYSA-N
XLogP4.58
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 885675
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918
2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19670053
2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875505
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2234918
2-(4-fluorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875320
(4Z)-2-(3-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669686
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126243676

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (CID 1335637) is 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is CCSC1=NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1.
What is the InChIKey of 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The InChIKey is VYSPHADEYKHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-2-23-16-17-12(15(19)24-16)9-10-7-8-14(22-10)11-5-3-4-6-13(11)18(20)21/h3-9H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one has a molecular weight of 360.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 1335637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).