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

C17H13ClN2O5S2 — CID 4773376

IUPAC5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H13ClN2O5S2/c1-2-19-16(21)15(27-17(19)26)8-11-4-5-12(25-11)9-24-14-6-3-10(18)7-13(14)20(22)23/h3-8H,2,9H2,1H3
InChIKeyNALNGEZTGHYLIY-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.64
Rot. Bonds6

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

5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4773376) has the molecular formula C17H13ClN2O5S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4773376
Molecular FormulaC17H13ClN2O5S2
Molecular Weight424.89 g/mol
Exact Mass424.00
IUPAC Name5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H13ClN2O5S2/c1-2-19-16(21)15(27-17(19)26)8-11-4-5-12(25-11)9-24-14-6-3-10(18)7-13(14)20(22)23/h3-8H,2,9H2,1H3
InChIKeyNALNGEZTGHYLIY-UHFFFAOYSA-N
XLogP4.64
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92898566
3-ethyl-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233743
5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233772
3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326136
(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358663
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
2-chloro-5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 2286960
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556914

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4773376) is 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S.
What is the InChIKey of 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NALNGEZTGHYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S2/c1-2-19-16(21)15(27-17(19)26)8-11-4-5-12(25-11)9-24-14-6-3-10(18)7-13(14)20(22)23/h3-8H,2,9H2,1H3.
What are the key properties of 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.89 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4773376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).