(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one

C21H18N4OS3 — CID 3093951

IUPAC(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2sc(C)nc2c1
InChIInChI=1S/C21H18N4OS3/c1-4-25-19(26)18(20-24(3)15-7-5-6-8-17(15)28-20)29-21(25)23-13-9-10-16-14(11-13)22-12(2)27-16/h5-11H,4H2,1-3H3/b20-18-,23-21-
InChIKeyWBICKEASKIFVFD-QUOYTPRUSA-N
MW438.60 g/mol
LogP5.60
Rot. Bonds2

About (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 3093951) has the molecular formula C21H18N4OS3 and a molecular weight of 438.60 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
PubChem CID3093951
Molecular FormulaC21H18N4OS3
Molecular Weight438.60 g/mol
Exact Mass438.06
IUPAC Name(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2sc(C)nc2c1
InChIInChI=1S/C21H18N4OS3/c1-4-25-19(26)18(20-24(3)15-7-5-6-8-17(15)28-20)29-21(25)23-13-9-10-16-14(11-13)22-12(2)27-16/h5-11H,4H2,1-3H3/b20-18-,23-21-
InChIKeyWBICKEASKIFVFD-QUOYTPRUSA-N
XLogP5.60
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one (CID 3093951) is (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2sc(C)nc2c1.
What is the InChIKey of (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is WBICKEASKIFVFD-QUOYTPRUSA-N. The full InChI is InChI=1S/C21H18N4OS3/c1-4-25-19(26)18(20-24(3)15-7-5-6-8-17(15)28-20)29-21(25)23-13-9-10-16-14(11-13)22-12(2)27-16/h5-11H,4H2,1-3H3/b20-18-,23-21-.
What are the key properties of (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 438.60 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).