(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

C26H31N3O4S — CID 11839273

IUPAC(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1
InChIInChI=1S/C26H31N3O4S/c1-31-15-9-14-29-25(30)24(34-26(29)27-20-10-5-4-6-11-20)17-19-16-23(33-3)21(18-22(19)32-2)28-12-7-8-13-28/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/b24-17-,27-26+
InChIKeyFIRLYGZPJATCRK-LTUYXDACSA-N
MW481.62 g/mol
LogP4.94
Rot. Bonds9

About (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 11839273) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID11839273
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1
InChIInChI=1S/C26H31N3O4S/c1-31-15-9-14-29-25(30)24(34-26(29)27-20-10-5-4-6-11-20)17-19-16-23(33-3)21(18-22(19)32-2)28-12-7-8-13-28/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/b24-17-,27-26+
InChIKeyFIRLYGZPJATCRK-LTUYXDACSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 11839273) is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is FIRLYGZPJATCRK-LTUYXDACSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-31-15-9-14-29-25(30)24(34-26(29)27-20-10-5-4-6-11-20)17-19-16-23(33-3)21(18-22(19)32-2)28-12-7-8-13-28/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/b24-17-,27-26+.
What are the key properties of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 11839273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).