2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H11ClFN3O2S — CID 168575993

IUPAC2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1c(F)cc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C12H11ClFN3O2S/c1-2-19-11-8(13)3-7(4-9(11)14)5-15-17-12-16-10(18)6-20-12/h3-5H,2,6H2,1H3,(H,16,17,18)
InChIKeyQRDDYYMRAKYDHK-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.43
Rot. Bonds4

About 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575993) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575993
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1c(F)cc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C12H11ClFN3O2S/c1-2-19-11-8(13)3-7(4-9(11)14)5-15-17-12-16-10(18)6-20-12/h3-5H,2,6H2,1H3,(H,16,17,18)
InChIKeyQRDDYYMRAKYDHK-UHFFFAOYSA-N
XLogP2.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575993) is 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCOc1c(F)cc(C=NN=C2NC(=O)CS2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is QRDDYYMRAKYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c1-2-19-11-8(13)3-7(4-9(11)14)5-15-17-12-16-10(18)6-20-12/h3-5H,2,6H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 315.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).