5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C29H25N3O2S2 — CID 3658274

About 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3658274) has the molecular formula C29H25N3O2S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3658274
• Molecular Formula: C29H25N3O2S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.14
• IUPAC Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C=Cc2ccccc2)cc1
• InChI: InChI=1S/C29H25N3O2S2/c1-4-18-32-27(33)26(28-31(2)24-19-23(34-3)16-17-25(24)35-28)36-29(32)30-22-14-12-21(13-15-22)11-10-20-8-6-5-7-9-20/h4-17,19H,1,18H2,2-3H3/b11-10?,28-26?,30-29-
• InChIKey: KJWVBXZHQAYJCP-QWZURWNESA-N
• XLogP: 7.03
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	7.03
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3658274) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C=Cc2ccccc2)cc1.

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

The InChIKey is KJWVBXZHQAYJCP-QWZURWNESA-N. The full InChI is InChI=1S/C29H25N3O2S2/c1-4-18-32-27(33)26(28-31(2)24-19-23(34-3)16-17-25(24)35-28)36-29(32)30-22-14-12-21(13-15-22)11-10-20-8-6-5-7-9-20/h4-17,19H,1,18H2,2-3H3/b11-10?,28-26?,30-29-.

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

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 511.67 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).