5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20N4OS3 — CID 78107632

IUPAC5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(-c3nsc4ccc(C=C5SC(=S)NC5=O)cc34)cc2)CC1
InChIInChI=1S/C22H20N4OS3/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)20-17-12-14(2-7-18(17)30-24-20)13-19-21(27)23-22(28)29-19/h2-7,12-13H,8-11H2,1H3,(H,23,27,28)
InChIKeyOXESCPHHLWVQTB-UHFFFAOYSA-N
MW452.63 g/mol
LogP4.20
Rot. Bonds3

About 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 78107632) has the molecular formula C22H20N4OS3 and a molecular weight of 452.63 g/mol. Its IUPAC name is 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID78107632
Molecular FormulaC22H20N4OS3
Molecular Weight452.63 g/mol
Exact Mass452.08
IUPAC Name5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(-c3nsc4ccc(C=C5SC(=S)NC5=O)cc34)cc2)CC1
InChIInChI=1S/C22H20N4OS3/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)20-17-12-14(2-7-18(17)30-24-20)13-19-21(27)23-22(28)29-19/h2-7,12-13H,8-11H2,1H3,(H,23,27,28)
InChIKeyOXESCPHHLWVQTB-UHFFFAOYSA-N
XLogP4.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89493998
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-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301
(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71549108
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5Z)-5-[[3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548978
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548827
(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87330915
(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87515658
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90465903
5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107754
(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306761

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 78107632) is 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(c2ccc(-c3nsc4ccc(C=C5SC(=S)NC5=O)cc34)cc2)CC1.
What is the InChIKey of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OXESCPHHLWVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS3/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)20-17-12-14(2-7-18(17)30-24-20)13-19-21(27)23-22(28)29-19/h2-7,12-13H,8-11H2,1H3,(H,23,27,28).
What are the key properties of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.63 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-benzothiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 78107632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).