(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H19N3OS2 — CID 3094681

About (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3094681) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3094681
• Molecular Formula: C21H19N3OS2
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.10
• IUPAC Name: (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1C
• InChI: InChI=1S/C21H19N3OS2/c1-4-13-24-19(25)18(20-23(3)16-11-7-8-12-17(16)26-20)27-21(24)22-15-10-6-5-9-14(15)2/h4-12H,1,13H2,2-3H3/b20-18-,22-21-
• InChIKey: GMGHVBIXXINGGQ-QHQVFXOCSA-N
• XLogP: 5.16
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3094681) is (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1C.

What is the InChIKey of (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is GMGHVBIXXINGGQ-QHQVFXOCSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-4-13-24-19(25)18(20-23(3)16-11-7-8-12-17(16)26-20)27-21(24)22-15-10-6-5-9-14(15)2/h4-12H,1,13H2,2-3H3/b20-18-,22-21-.

What are the key properties of (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).