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

C21H20N6OS2 — CID 89493998

IUPAC(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(-n3nnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C21H20N6OS2/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-18-12-14(2-7-17(18)23-24-27)13-19-20(28)22-21(29)30-19/h2-7,12-13H,8-11H2,1H3,(H,22,28,29)/b19-13-
InChIKeySHURCWOPIZJMFK-UYRXBGFRSA-N
MW436.57 g/mol
LogP2.66
Rot. Bonds3

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

(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89493998) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89493998
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(-n3nnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C21H20N6OS2/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-18-12-14(2-7-17(18)23-24-27)13-19-20(28)22-21(29)30-19/h2-7,12-13H,8-11H2,1H3,(H,22,28,29)/b19-13-
InChIKeySHURCWOPIZJMFK-UYRXBGFRSA-N
XLogP2.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89493998) is (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(c2ccc(-n3nnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SHURCWOPIZJMFK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-18-12-14(2-7-17(18)23-24-27)13-19-20(28)22-21(29)30-19/h2-7,12-13H,8-11H2,1H3,(H,22,28,29)/b19-13-.
What are the key properties of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.57 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89493998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).