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

C15H10N2O4S2 — CID 2234918

IUPAC(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)S1
InChIInChI=1S/C15H10N2O4S2/c1-22-15-16-12(14(18)23-15)8-11-5-6-13(21-11)9-3-2-4-10(7-9)17(19)20/h2-8H,1H3/b12-8-
InChIKeyPYMFHTPHWKDOTF-WQLSENKSSA-N
MW346.39 g/mol
LogP4.19
Rot. Bonds3

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

(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (PubChem CID 2234918) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
PubChem CID2234918
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)S1
InChIInChI=1S/C15H10N2O4S2/c1-22-15-16-12(14(18)23-15)8-11-5-6-13(21-11)9-3-2-4-10(7-9)17(19)20/h2-8H,1H3/b12-8-
InChIKeyPYMFHTPHWKDOTF-WQLSENKSSA-N
XLogP4.19
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.19
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-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234851
2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 4303030
(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 18844718
(5E)-2-(3,4-dichlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844546
2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 1335637
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 3570760
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
(5E)-2-(2-fluorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135563067

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (CID 2234918) is (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is CSC1=N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)S1.
What is the InChIKey of (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
The InChIKey is PYMFHTPHWKDOTF-WQLSENKSSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c1-22-15-16-12(14(18)23-15)8-11-5-6-13(21-11)9-3-2-4-10(7-9)17(19)20/h2-8H,1H3/b12-8-.
What are the key properties of (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one has a molecular weight of 346.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2234918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).