5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one

C29H24ClN3OS2 — CID 3098353

About 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one

5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 3098353) has the molecular formula C29H24ClN3OS2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 3098353
• Molecular Formula: C29H24ClN3OS2
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.10
• IUPAC Name: 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C=Cc2ccccc2)cc1
• InChI: InChI=1S/C29H24ClN3OS2/c1-3-33-28(34)26(17-18-27-32(2)24-19-22(30)13-16-25(24)35-27)36-29(33)31-23-14-11-21(12-15-23)10-9-20-7-5-4-6-8-20/h4-19H,3H2,1-2H3/b10-9?,26-17?,27-18?,31-29-
• InChIKey: SJKNCYNGODIECI-FEIZLAGHSA-N
• XLogP: 8.06
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one (CID 3098353) is 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is SJKNCYNGODIECI-FEIZLAGHSA-N. The full InChI is InChI=1S/C29H24ClN3OS2/c1-3-33-28(34)26(17-18-27-32(2)24-19-22(30)13-16-25(24)35-27)36-29(33)31-23-14-11-21(12-15-23)10-9-20-7-5-4-6-8-20/h4-19H,3H2,1-2H3/b10-9?,26-17?,27-18?,31-29-.

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

5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 530.12 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3098353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).