3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16FN3O2S2 — CID 1368680

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)C(=Cc3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H16FN3O2S2/c1-13-18(20(27)25(23(13)2)15-9-4-3-5-10-15)24-19(26)17(29-21(24)28)12-14-8-6-7-11-16(14)22/h3-12H,1-2H3
InChIKeyCKIFOCHSZSDWLM-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.03
Rot. Bonds3

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1368680) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1368680
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)C(=Cc3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H16FN3O2S2/c1-13-18(20(27)25(23(13)2)15-9-4-3-5-10-15)24-19(26)17(29-21(24)28)12-14-8-6-7-11-16(14)22/h3-12H,1-2H3
InChIKeyCKIFOCHSZSDWLM-UHFFFAOYSA-N
XLogP4.03
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531985
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4704528
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6533008
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6240861
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283879
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71833643
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108498
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3444753
3-[4-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413449
5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123188443
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636931

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1368680) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)C(=Cc3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CKIFOCHSZSDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-13-18(20(27)25(23(13)2)15-9-4-3-5-10-15)24-19(26)17(29-21(24)28)12-14-8-6-7-11-16(14)22/h3-12H,1-2H3.
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1368680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).