(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13F2NO3S2 — CID 1235965

IUPAC(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)NC2=O)cc1COc1ccc(F)cc1F
InChIInChI=1S/C18H13F2NO3S2/c1-23-14-4-2-10(7-16-17(22)21-18(25)26-16)6-11(14)9-24-15-5-3-12(19)8-13(15)20/h2-8H,9H2,1H3,(H,21,22,25)/b16-7+
InChIKeyHZUBJZJUTLPSPC-FRKPEAEDSA-N
MW393.44 g/mol
LogP4.04
Rot. Bonds5

About (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1235965) has the molecular formula C18H13F2NO3S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1235965
Molecular FormulaC18H13F2NO3S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)NC2=O)cc1COc1ccc(F)cc1F
InChIInChI=1S/C18H13F2NO3S2/c1-23-14-4-2-10(7-16-17(22)21-18(25)26-16)6-11(14)9-24-15-5-3-12(19)8-13(15)20/h2-8H,9H2,1H3,(H,21,22,25)/b16-7+
InChIKeyHZUBJZJUTLPSPC-FRKPEAEDSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1235965) is (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)NC2=O)cc1COc1ccc(F)cc1F.
What is the InChIKey of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HZUBJZJUTLPSPC-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H13F2NO3S2/c1-23-14-4-2-10(7-16-17(22)21-18(25)26-16)6-11(14)9-24-15-5-3-12(19)8-13(15)20/h2-8H,9H2,1H3,(H,21,22,25)/b16-7+.
What are the key properties of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1235965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).