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

C24H22BrN3OS2 — CID 4611340

IUPAC5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C24H22BrN3OS2/c1-2-3-7-14-27-23(29)21(31-24(27)30)15-18-16-28(20-8-5-4-6-9-20)26-22(18)17-10-12-19(25)13-11-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3
InChIKeyPVKYMGWWMVQQFZ-UHFFFAOYSA-N
MW512.50 g/mol
LogP6.69
Rot. Bonds7

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

5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4611340) has the molecular formula C24H22BrN3OS2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4611340
Molecular FormulaC24H22BrN3OS2
Molecular Weight512.50 g/mol
Exact Mass511.04
IUPAC Name5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C24H22BrN3OS2/c1-2-3-7-14-27-23(29)21(31-24(27)30)15-18-16-28(20-8-5-4-6-9-20)26-22(18)17-10-12-19(25)13-11-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3
InChIKeyPVKYMGWWMVQQFZ-UHFFFAOYSA-N
XLogP6.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4086174
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3710298
3-butyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4249281
5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689255
(5E)-3-heptyl-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372707
3-pentyl-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3622066
3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5068804
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5210045
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3857924
5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3752062
5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4058632
6-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6184140

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4611340) is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=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-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PVKYMGWWMVQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3OS2/c1-2-3-7-14-27-23(29)21(31-24(27)30)15-18-16-28(20-8-5-4-6-9-20)26-22(18)17-10-12-19(25)13-11-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3.
What are the key properties of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.50 g/mol, XLogP of 6.69, 7 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-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4611340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).