(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17FN2O4S2 — CID 50873405

IUPAC(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S
InChIInChI=1S/C20H17FN2O4S2/c1-2-9-22-19(24)18(29-20(22)28)11-14-10-16(23(25)26)7-8-17(14)27-12-13-3-5-15(21)6-4-13/h3-8,10-11H,2,9,12H2,1H3/b18-11+
InChIKeyZFJSVAWNPVPVDQ-WOJGMQOQSA-N
MW432.50 g/mol
LogP4.92
Rot. Bonds7

About (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873405) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873405
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC Name(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S
InChIInChI=1S/C20H17FN2O4S2/c1-2-9-22-19(24)18(29-20(22)28)11-14-10-16(23(25)26)7-8-17(14)27-12-13-3-5-15(21)6-4-13/h3-8,10-11H,2,9,12H2,1H3/b18-11+
InChIKeyZFJSVAWNPVPVDQ-WOJGMQOQSA-N
XLogP4.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872434
(5E)-3-(2-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872363
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205727
(5Z)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205728
(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272155
5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4166698
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310535
(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2217592

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873405) is (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZFJSVAWNPVPVDQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-2-9-22-19(24)18(29-20(22)28)11-14-10-16(23(25)26)7-8-17(14)27-12-13-3-5-15(21)6-4-13/h3-8,10-11H,2,9,12H2,1H3/b18-11+.
What are the key properties of (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).