(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H15F2NO3S2 — CID 126351048

IUPAC(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H15F2NO3S2/c1-27-18-11-13(9-10-17(18)28-21(23)24)12-19-20(26)25(22(29)30-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,21H,1H3/b19-12+
InChIKeyKJGCZKGVESMOBY-XDHOZWIPSA-N
MW443.50 g/mol
LogP5.86
Rot. Bonds5

About (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351048) has the molecular formula C22H15F2NO3S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351048
Molecular FormulaC22H15F2NO3S2
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H15F2NO3S2/c1-27-18-11-13(9-10-17(18)28-21(23)24)12-19-20(26)25(22(29)30-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,21H,1H3/b19-12+
InChIKeyKJGCZKGVESMOBY-XDHOZWIPSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354697
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348030
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349701
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126361721
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055
(5Z)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357269
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126335186
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346012
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 126356123

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351048) is (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OC(F)F.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KJGCZKGVESMOBY-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15F2NO3S2/c1-27-18-11-13(9-10-17(18)28-21(23)24)12-19-20(26)25(22(29)30-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,21H,1H3/b19-12+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).