(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one

C17H12N2O4S2 — CID 2191014

IUPAC(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H12N2O4S2/c20-16-14(8-4-7-13-9-10-15(23-13)19(21)22)18-17(25-16)24-11-12-5-2-1-3-6-12/h1-10H,11H2/b7-4+,14-8-
InChIKeyRYVSZNLJPRUPJM-UQAUATQKSA-N
MW372.43 g/mol
LogP4.65
Rot. Bonds5

About (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one

(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one (PubChem CID 2191014) has the molecular formula C17H12N2O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
PubChem CID2191014
Molecular FormulaC17H12N2O4S2
Molecular Weight372.43 g/mol
Exact Mass372.02
IUPAC Name(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H12N2O4S2/c20-16-14(8-4-7-13-9-10-15(23-13)19(21)22)18-17(25-16)24-11-12-5-2-1-3-6-12/h1-10H,11H2/b7-4+,14-8-
InChIKeyRYVSZNLJPRUPJM-UQAUATQKSA-N
XLogP4.65
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.65
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

2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 165342674
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
(5Z)-2-(4-methylphenyl)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 2253122
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 74229599
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237250
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217
(6E)-6-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 24846833

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one (CID 2191014) is (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one?
The InChIKey is RYVSZNLJPRUPJM-UQAUATQKSA-N. The full InChI is InChI=1S/C17H12N2O4S2/c20-16-14(8-4-7-13-9-10-15(23-13)19(21)22)18-17(25-16)24-11-12-5-2-1-3-6-12/h1-10H,11H2/b7-4+,14-8-.
What are the key properties of (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one?
(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one has a molecular weight of 372.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2191014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).