(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C17H13ClFN3OS — CID 18842331

IUPAC(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2c(F)cccc2Cl)S/C1=N/c1cccnc1
InChIInChI=1S/C17H13ClFN3OS/c1-2-22-16(23)15(9-12-13(18)6-3-7-14(12)19)24-17(22)21-11-5-4-8-20-10-11/h3-10H,2H2,1H3/b15-9-,21-17+
InChIKeyNGRRRHMEIPMGKJ-GOCJGORUSA-N
MW361.83 g/mol
LogP4.50
Rot. Bonds3

About (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842331) has the molecular formula C17H13ClFN3OS and a molecular weight of 361.83 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
PubChem CID18842331
Molecular FormulaC17H13ClFN3OS
Molecular Weight361.83 g/mol
Exact Mass361.05
IUPAC Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2c(F)cccc2Cl)S/C1=N/c1cccnc1
InChIInChI=1S/C17H13ClFN3OS/c1-2-22-16(23)15(9-12-13(18)6-3-7-14(12)19)24-17(22)21-11-5-4-8-20-10-11/h3-10H,2H2,1H3/b15-9-,21-17+
InChIKeyNGRRRHMEIPMGKJ-GOCJGORUSA-N
XLogP4.50
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.50
H-Bond Donors ≤ 50
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 (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842331) is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2c(F)cccc2Cl)S/C1=N/c1cccnc1.
What is the InChIKey of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The InChIKey is NGRRRHMEIPMGKJ-GOCJGORUSA-N. The full InChI is InChI=1S/C17H13ClFN3OS/c1-2-22-16(23)15(9-12-13(18)6-3-7-14(12)19)24-17(22)21-11-5-4-8-20-10-11/h3-10H,2H2,1H3/b15-9-,21-17+.
What are the key properties of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 361.83 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).