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

C21H17Cl2N3O2S2 — CID 3727609

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

2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3727609) has the molecular formula C21H17Cl2N3O2S2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3727609
• Molecular Formula: C21H17Cl2N3O2S2
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.01
• IUPAC Name: 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H17Cl2N3O2S2/c1-4-9-26-19(27)18(30-21(26)24-12-5-7-14(22)15(23)10-12)20-25(2)16-11-13(28-3)6-8-17(16)29-20/h4-8,10-11H,1,9H2,2-3H3/b20-18?,24-21-
• InChIKey: NBAFUGPIOUWLPB-VKNMOEGYSA-N
• XLogP: 6.16
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3727609) is 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NBAFUGPIOUWLPB-VKNMOEGYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S2/c1-4-9-26-19(27)18(30-21(26)24-12-5-7-14(22)15(23)10-12)20-25(2)16-11-13(28-3)6-8-17(16)29-20/h4-8,10-11H,1,9H2,2-3H3/b20-18?,24-21-.

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

2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 478.43 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3727609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).