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

C21H19N3O3S2 — CID 3656326

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

2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3656326) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)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-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3656326
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: 2-(3-hydroxyphenyl)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\c1cccc(O)c1
• InChI: InChI=1S/C21H19N3O3S2/c1-4-10-24-19(26)18(29-21(24)22-13-6-5-7-14(25)11-13)20-23(2)16-12-15(27-3)8-9-17(16)28-20/h4-9,11-12,25H,1,10H2,2-3H3/b20-18?,22-21-
• InChIKey: JNFRWTHMLBAFLT-BYVSHIGWSA-N
• XLogP: 4.56
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxyphenyl)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-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3656326) is 2-(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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\c1cccc(O)c1.

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

The InChIKey is JNFRWTHMLBAFLT-BYVSHIGWSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-4-10-24-19(26)18(29-21(24)22-13-6-5-7-14(25)11-13)20-23(2)16-12-15(27-3)8-9-17(16)28-20/h4-9,11-12,25H,1,10H2,2-3H3/b20-18?,22-21-.

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

2-(3-hydroxyphenyl)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 425.54 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxyphenyl)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 3656326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).