(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

C18H17N3OS — CID 6342911

IUPAC(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-12-21-17(22)16(13-14-8-10-19-11-9-14)23-18(21)20-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3/b16-13+,20-18-
InChIKeyXIPLLUYGFSZHEW-LDORSNRDSA-N
MW323.42 g/mol
LogP4.10
Rot. Bonds4

About (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 6342911) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID6342911
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-12-21-17(22)16(13-14-8-10-19-11-9-14)23-18(21)20-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3/b16-13+,20-18-
InChIKeyXIPLLUYGFSZHEW-LDORSNRDSA-N
XLogP4.10
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.10
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 (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (CID 6342911) is (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccccc1.
What is the InChIKey of (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is XIPLLUYGFSZHEW-LDORSNRDSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-12-21-17(22)16(13-14-8-10-19-11-9-14)23-18(21)20-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3/b16-13+,20-18-.
What are the key properties of (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 323.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-phenylimino-3-propyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6342911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).