(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H27N5OS2 — CID 71549108

IUPAC(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C25H27N5OS2/c1-2-3-10-28-11-13-29(14-12-28)19-5-7-20(8-6-19)30-17-26-21-9-4-18(15-22(21)30)16-23-24(31)27-25(32)33-23/h4-9,15-17H,2-3,10-14H2,1H3,(H,27,31,32)/b23-16-
InChIKeyCFHFXGYOGJGIRC-KQWNVCNZSA-N
MW477.66 g/mol
LogP4.44
Rot. Bonds6

About (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71549108) has the molecular formula C25H27N5OS2 and a molecular weight of 477.66 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71549108
Molecular FormulaC25H27N5OS2
Molecular Weight477.66 g/mol
Exact Mass477.17
IUPAC Name(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C25H27N5OS2/c1-2-3-10-28-11-13-29(14-12-28)19-5-7-20(8-6-19)30-17-26-21-9-4-18(15-22(21)30)16-23-24(31)27-25(32)33-23/h4-9,15-17H,2-3,10-14H2,1H3,(H,27,31,32)/b23-16-
InChIKeyCFHFXGYOGJGIRC-KQWNVCNZSA-N
XLogP4.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(5Z)-5-[[3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548978
5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
(5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71550078
(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89493865
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548827
5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107754
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89493998
2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione
CID 78107752
(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71549110
5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 78107806
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494105
(5Z)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71549108) is (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CFHFXGYOGJGIRC-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H27N5OS2/c1-2-3-10-28-11-13-29(14-12-28)19-5-7-20(8-6-19)30-17-26-21-9-4-18(15-22(21)30)16-23-24(31)27-25(32)33-23/h4-9,15-17H,2-3,10-14H2,1H3,(H,27,31,32)/b23-16-.
What are the key properties of (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71549108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).