(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

C15H11ClN2O2S — CID 155541927

IUPAC(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)S1
InChIInChI=1S/C15H11ClN2O2S/c1-8-2-3-9(6-11(8)16)12-5-4-10(20-12)7-13-14(19)18-15(17)21-13/h2-7H,1H3,(H2,17,18,19)/b13-7+
InChIKeyBBDVWQSEEPMGQO-NTUHNPAUSA-N
MW318.79 g/mol
LogP4.05
Rot. Bonds2

About (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155541927) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID155541927
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)S1
InChIInChI=1S/C15H11ClN2O2S/c1-8-2-3-9(6-11(8)16)12-5-4-10(20-12)7-13-14(19)18-15(17)21-13/h2-7H,1H3,(H2,17,18,19)/b13-7+
InChIKeyBBDVWQSEEPMGQO-NTUHNPAUSA-N
XLogP4.05
TPSA66.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 155541927) is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)S1.
What is the InChIKey of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is BBDVWQSEEPMGQO-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-8-2-3-9(6-11(8)16)12-5-4-10(20-12)7-13-14(19)18-15(17)21-13/h2-7H,1H3,(H2,17,18,19)/b13-7+.
What are the key properties of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 318.79 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155541927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).