(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C21H23F2N3OS — CID 57397321

IUPAC(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1CC
InChIInChI=1S/C21H23F2N3OS/c1-5-24-21-25(6-2)20(27)19(28-21)11-15-10-13(3)26(14(15)4)12-16-17(22)8-7-9-18(16)23/h7-11H,5-6,12H2,1-4H3/b19-11-,24-21+
InChIKeyKQXFPFFZHDCVOQ-JXQPYYAVSA-N
MW403.50 g/mol
LogP4.74
Rot. Bonds5

About (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 57397321) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
PubChem CID57397321
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1CC
InChIInChI=1S/C21H23F2N3OS/c1-5-24-21-25(6-2)20(27)19(28-21)11-15-10-13(3)26(14(15)4)12-16-17(22)8-7-9-18(16)23/h7-11H,5-6,12H2,1-4H3/b19-11-,24-21+
InChIKeyKQXFPFFZHDCVOQ-JXQPYYAVSA-N
XLogP4.74
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.74
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-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 57397321) is (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-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(Cc3c(F)cccc3F)c2C)C(=O)N1CC.
What is the InChIKey of (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The InChIKey is KQXFPFFZHDCVOQ-JXQPYYAVSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-5-24-21-25(6-2)20(27)19(28-21)11-15-10-13(3)26(14(15)4)12-16-17(22)8-7-9-18(16)23/h7-11H,5-6,12H2,1-4H3/b19-11-,24-21+.
What are the key properties of (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 403.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 57397321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).