(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C20H21F2N3OS — CID 57395471

IUPAC(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC
InChIInChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20+
InChIKeyPSZFUMALNWGYPU-PDIQUHFFSA-N
MW389.47 g/mol
LogP4.68
Rot. Bonds4

About (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 57395471) has the molecular formula C20H21F2N3OS and a molecular weight of 389.47 g/mol. Its IUPAC name is (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
PubChem CID57395471
Molecular FormulaC20H21F2N3OS
Molecular Weight389.47 g/mol
Exact Mass389.14
IUPAC Name(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC
InChIInChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20+
InChIKeyPSZFUMALNWGYPU-PDIQUHFFSA-N
XLogP4.68
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 57395471) is (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC.
What is the InChIKey of (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The InChIKey is PSZFUMALNWGYPU-PDIQUHFFSA-N. The full InChI is InChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20+.
What are the key properties of (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 389.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 57395471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).