3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H13N3O2S3 — CID 4710189

About 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4710189) has the molecular formula C21H13N3O2S3 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4710189
• Molecular Formula: C21H13N3O2S3
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.02
• IUPAC Name: 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(-c3ccccc3)o2)SC(=S)N1Nc1nc2ccccc2s1
• InChI: InChI=1S/C21H13N3O2S3/c25-19-18(12-14-10-11-16(26-14)13-6-2-1-3-7-13)29-21(27)24(19)23-20-22-15-8-4-5-9-17(15)28-20/h1-12H,(H,22,23)
• InChIKey: VKLKWOCTGNKOCA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.78
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 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4710189) is 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3ccccc3)o2)SC(=S)N1Nc1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VKLKWOCTGNKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S3/c25-19-18(12-14-10-11-16(26-14)13-6-2-1-3-7-13)29-21(27)24(19)23-20-22-15-8-4-5-9-17(15)28-20/h1-12H,(H,22,23).

What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.56 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4710189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).