5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

C26H23N3OS2 — CID 3636845

IUPAC5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\C(C)c2ccccc2)c1
InChIInChI=1S/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23?,27-26-
InChIKeyICHOFGVAJRZUAC-ZUAQKOPXSA-N
MW457.62 g/mol
LogP6.60
Rot. Bonds3

About 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3636845) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
PubChem CID3636845
Molecular FormulaC26H23N3OS2
Molecular Weight457.62 g/mol
Exact Mass457.13
IUPAC Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\C(C)c2ccccc2)c1
InChIInChI=1S/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23?,27-26-
InChIKeyICHOFGVAJRZUAC-ZUAQKOPXSA-N
XLogP6.60
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-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 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (CID 3636845) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\C(C)c2ccccc2)c1.
What is the InChIKey of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?
The InChIKey is ICHOFGVAJRZUAC-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23?,27-26-.
What are the key properties of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).