(5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C22H22BrN3OS2 — CID 6052382

About (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 6052382) has the molecular formula C22H22BrN3OS2 and a molecular weight of 488.48 g/mol. Its IUPAC name is (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 6052382
• Molecular Formula: C22H22BrN3OS2
• Molecular Weight: 488.48 g/mol
• Exact Mass: 487.04
• IUPAC Name: (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(Br)c1
• InChI: InChI=1S/C22H22BrN3OS2/c1-3-5-13-26-20(27)19(29-22(26)24-16-10-8-9-15(23)14-16)21-25(4-2)17-11-6-7-12-18(17)28-21/h6-12,14H,3-5,13H2,1-2H3/b21-19-,24-22-
• InChIKey: USGURGAVJFZMKM-YJOHERITSA-N
• XLogP: 6.61
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	6.61
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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 6052382) is (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(Br)c1.

What is the InChIKey of (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is USGURGAVJFZMKM-YJOHERITSA-N. The full InChI is InChI=1S/C22H22BrN3OS2/c1-3-5-13-26-20(27)19(29-22(26)24-16-10-8-9-15(23)14-16)21-25(4-2)17-11-6-7-12-18(17)28-21/h6-12,14H,3-5,13H2,1-2H3/b21-19-,24-22-.

What are the key properties of (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

(5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 488.48 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6052382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).