5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18BrN3OS2 — CID 4086174

IUPAC5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C22H18BrN3OS2/c1-2-12-25-21(27)19(29-22(25)28)13-16-14-26(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-11,13-14H,2,12H2,1H3
InChIKeyHSVOMMJMXFFRPT-UHFFFAOYSA-N
MW484.44 g/mol
LogP5.91
Rot. Bonds5

About 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4086174) has the molecular formula C22H18BrN3OS2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4086174
Molecular FormulaC22H18BrN3OS2
Molecular Weight484.44 g/mol
Exact Mass483.01
IUPAC Name5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C22H18BrN3OS2/c1-2-12-25-21(27)19(29-22(25)28)13-16-14-26(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-11,13-14H,2,12H2,1H3
InChIKeyHSVOMMJMXFFRPT-UHFFFAOYSA-N
XLogP5.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4611340
(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380212
(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139972
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
3-butyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4249281
(5Z)-3-ethyl-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351679
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3710298
(5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6271032
5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689255
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260023
3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3605905
(5E)-3-heptyl-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372707

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4086174) is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S.
What is the InChIKey of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HSVOMMJMXFFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS2/c1-2-12-25-21(27)19(29-22(25)28)13-16-14-26(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.44 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4086174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).