N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C22H17F2N3O3S3 — CID 4179695

About N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4179695) has the molecular formula C22H17F2N3O3S3 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4179695
• Molecular Formula: C22H17F2N3O3S3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.04
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)C(=Cc2ccccc2OC(F)F)SC1=S)Nc1nc2ccccc2s1
• InChI: InChI=1S/C22H17F2N3O3S3/c23-20(24)30-15-8-3-1-6-13(15)12-17-19(29)27(22(31)33-17)11-5-10-18(28)26-21-25-14-7-2-4-9-16(14)32-21/h1-4,6-9,12,20H,5,10-11H2,(H,25,26,28)
• InChIKey: QGCHJQALHOMSSM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4179695) is N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2ccccc2OC(F)F)SC1=S)Nc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is QGCHJQALHOMSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S3/c23-20(24)30-15-8-3-1-6-13(15)12-17-19(29)27(22(31)33-17)11-5-10-18(28)26-21-25-14-7-2-4-9-16(14)32-21/h1-4,6-9,12,20H,5,10-11H2,(H,25,26,28).

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 505.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).