(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

C17H9ClFN3O2S2 — CID 1258922

IUPAC(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N1c1nccs1
InChIInChI=1S/C17H9ClFN3O2S2/c18-11-7-9(1-3-12(11)19)13-4-2-10(24-13)8-14-15(23)22(16(20)26-14)17-21-5-6-25-17/h1-8,20H/b14-8-,20-16-
InChIKeyCIAVGTAEXXKQRS-JWQHHXQUSA-N
MW405.86 g/mol
LogP5.25
Rot. Bonds3

About (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 1258922) has the molecular formula C17H9ClFN3O2S2 and a molecular weight of 405.86 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
PubChem CID1258922
Molecular FormulaC17H9ClFN3O2S2
Molecular Weight405.86 g/mol
Exact Mass404.98
IUPAC Name(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N1c1nccs1
InChIInChI=1S/C17H9ClFN3O2S2/c18-11-7-9(1-3-12(11)19)13-4-2-10(24-13)8-14-15(23)22(16(20)26-14)17-21-5-6-25-17/h1-8,20H/b14-8-,20-16-
InChIKeyCIAVGTAEXXKQRS-JWQHHXQUSA-N
XLogP5.25
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (CID 1258922) is (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N1c1nccs1.
What is the InChIKey of (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is CIAVGTAEXXKQRS-JWQHHXQUSA-N. The full InChI is InChI=1S/C17H9ClFN3O2S2/c18-11-7-9(1-3-12(11)19)13-4-2-10(24-13)8-14-15(23)22(16(20)26-14)17-21-5-6-25-17/h1-8,20H/b14-8-,20-16-.
What are the key properties of (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 405.86 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1258922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).