2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one

C15H10N2O4S2 — CID 891520

IUPAC2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10N2O4S2/c18-14-12(8-11-6-7-13(21-11)17(19)20)16-15(23-14)22-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLOIIYEHISKSCQX-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.09
Rot. Bonds4

About 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one

2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one (PubChem CID 891520) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
PubChem CID891520
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10N2O4S2/c18-14-12(8-11-6-7-13(21-11)17(19)20)16-15(23-14)22-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLOIIYEHISKSCQX-UHFFFAOYSA-N
XLogP4.09
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.09
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

(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
CID 2191014
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 1335637
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 6528864
(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one
CID 45051478
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2234918
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(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

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one (CID 891520) is 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one?
The InChIKey is LOIIYEHISKSCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c18-14-12(8-11-6-7-13(21-11)17(19)20)16-15(23-14)22-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one?
2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one has a molecular weight of 346.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 891520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).