(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C21H15F3N4OS — CID 122196318

IUPAC(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C21H15F3N4OS/c1-27-19(29)18(30-20(27)26-15-7-3-2-4-8-15)11-14-12-25-28(13-14)17-10-6-5-9-16(17)21(22,23)24/h2-13H,1H3/b18-11-,26-20+
InChIKeyMIFPOFNUHRSPBC-JWLRGDSFSA-N
MW428.44 g/mol
LogP5.12
Rot. Bonds3

About (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 122196318) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID122196318
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C21H15F3N4OS/c1-27-19(29)18(30-20(27)26-15-7-3-2-4-8-15)11-14-12-25-28(13-14)17-10-6-5-9-16(17)21(22,23)24/h2-13H,1H3/b18-11-,26-20+
InChIKeyMIFPOFNUHRSPBC-JWLRGDSFSA-N
XLogP5.12
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 122196318) is (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MIFPOFNUHRSPBC-JWLRGDSFSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c1-27-19(29)18(30-20(27)26-15-7-3-2-4-8-15)11-14-12-25-28(13-14)17-10-6-5-9-16(17)21(22,23)24/h2-13H,1H3/b18-11-,26-20+.
What are the key properties of (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 428.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 122196318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).